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Molecule
Butyl 2-[2-[3-[[(2,3-Dihydro-2-Oxo-1H-Benzimidazol-5-Yl)Amino]Carbonyl]-2-Hydroxy-1-Naphthalenyl]Diazenyl]Benzoate
CAS: 31778-10-6 · C29H25N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31778-10-6
- Molecular Formula
- C29H25N5O5
- Molecular Mass
- 523.55 g/mol
Identifiers
CAS Registry Number
31778-10-6
SMILES
CCCCOC(=O)c1ccccc1N=Nc1c(O)c(C(O)=Nc2ccc3nc(O)[nH]c3c2)cc2ccccc12
InChI Key
OFVRAFISISJRPV-UHFFFAOYSA-N
InChI
InChI=1S/C29H25N5O5/c1-2-3-14-39-28(37)20-10-6-7-11-22(20)33-34-25-19-9-5-4-8-17(19)15-21(26(25)35)27(36)30-18-12-13-23-24(16-18)32-29(38)31-23/h4-13,15-16,35H,2-3,14H2,1H3,(H,30,36)(H2,31,32,38)
Names and Synonyms
- Butyl 2-[2-[3-[[(2,3-Dihydro-2-Oxo-1H-Benzimidazol-5-Yl)Amino]Carbonyl]-2-Hydroxy-1-Naphthalenyl]Diazenyl]Benzoate Systematic Name
- Benzoic acid, 2-[2-[3-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-hydroxy-1-naphthalenyl]diazenyl]-, butyl ester Synonym
- Benzoic acid, o-[[2-hydroxy-3-[(2-oxo-5-benzimidazolinyl)carbamoyl]-1-naphthyl]azo]-, butyl ester Synonym
- Benzoic acid, 2-[[3-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-hydroxy-1-naphthalenyl]azo]-, butyl ester Synonym
- Butyl 2-[2-[3-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-hydroxy-1-naphthalenyl]diazenyl]benzoate Synonym
- 5-[4-[o-(Butoxycarbonyl)phenylazo]-3-hydroxy-2-naphthamido]-2-benzimidazolinone Synonym
- PV Red HF 2B Synonym
- C.I. Pigment Red 208 Synonym
- C.I. 12514 Synonym
- Novoperm Red HF 2B Synonym
- Pigment Red 208 Synonym
- Graphtol Red HF 2B Synonym
- Novoperm Red HF 2B01 Synonym
- HF 2B01 Synonym
- Hostaprint Red HF 2B32 Synonym
- Hostaprint Red HF 2B34 Synonym
- PR 208 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 523.55 g/mol | CAS Common Chemistry |
| 523.5490000000002 g/mol | RDKit | |
| 523.549 g/mol | RDKit | |
| 524.557 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCCC)C=1C=CC=CC1N=NC2=C(O)C(=CC=3C=CC=CC32)C(=O)NC4=CC=C5NC(=O)NC5=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C29H25N5O5/c1-2-3-14-39-28(37)20-10-6-7-11-22(20)33-34-25-19-9-5-4-8-17(19)15-21(26(25)35)27(36)30-18-12-13-23-24(16-18)32-29(38)31-23/h4-13,15-16,35H,2-3,14H2,1H3,(H,30,36)(H2,31,32,38) | CAS Common Chemistry |
| InChI Key | InChIKey=OFVRAFISISJRPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl 2-[2-[3-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-hydroxy-1-naphthalenyl]diazenyl]benzoate | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 152.75 Ų | RDKit |
| 148.43 Ų | chempirical lib | |
| LogP | 7.135900000000007 | RDKit |
| 7.1359 | RDKit | |
| Molar Refractivity | 148.00559999999984 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1379 | RDKit |
| Exact Mass | 523.1855689 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 523.55 g/mol. Edit any field — others recompute live.
