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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
Names and Synonyms:
Butyl 2-[2-[3-[[(2,3-Dihydro-2-Oxo-1H-Benzimidazol-5-Yl)Amino]Carbonyl]-2-Hydroxy-1-Naphthalenyl]Diazenyl]Benzoate
Benzoic acid, 2-[2-[3-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-hydroxy-1-naphthalenyl]diazenyl]-, butyl ester
Benzoic acid, o-[[2-hydroxy-3-[(2-oxo-5-benzimidazolinyl)carbamoyl]-1-naphthyl]azo]-, butyl ester
Benzoic acid, 2-[[3-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-hydroxy-1-naphthalenyl]azo]-, butyl ester
Butyl 2-[2-[3-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-hydroxy-1-naphthalenyl]diazenyl]benzoate
5-[4-[o-(Butoxycarbonyl)phenylazo]-3-hydroxy-2-naphthamido]-2-benzimidazolinone
PV Red HF 2B
C.I. Pigment Red 208
C.I. 12514
Novoperm Red HF 2B
Pigment Red 208
Graphtol Red HF 2B
Novoperm Red HF 2B01
HF 2B01
Hostaprint Red HF 2B32
Hostaprint Red HF 2B34
PR 208
Identifiers:
SMILES:
CCCCOC(=O)c1ccccc1N=Nc1c(O)c(C(O)=Nc2ccc3nc(O)[nH]c3c2)cc2ccccc12
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 523.55 g/mol | CAS Common Chemistry |
| 523.5490000000002 g/mol | RDKit | |
| 523.1855689 g/mol | RDKit | |
| 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 |
| LogP | 7.135900000000007 | RDKit |
| Molar Refractivity | 148.00559999999984 | RDKit |
