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Molecule
Disperse Yellow 231
CAS: 143067-35-0 · C25H24N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 143067-35-0
- Molecular Formula
- C25H24N4O4
- Molecular Mass
- 444.49 g/mol
Identifiers
CAS Registry Number
143067-35-0
SMILES
CCCCn1c(O)c(N=Nc2ccc(C(=O)OCc3ccccc3)cc2)c(C)c(C#N)c1=O
InChI Key
NLBJUKCCXSUWHO-UHFFFAOYSA-N
InChI
InChI=1S/C25H24N4O4/c1-3-4-14-29-23(30)21(15-26)17(2)22(24(29)31)28-27-20-12-10-19(11-13-20)25(32)33-16-18-8-6-5-7-9-18/h5-13,31H,3-4,14,16H2,1-2H3
Names and Synonyms
- Disperse Yellow 231 Common Name
- Benzoic acid, 4-[2-(1-butyl-5-cyano-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-, phenylmethyl ester Synonym
- Benzoic acid, 4-[(1-butyl-5-cyano-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)azo]-, phenylmethyl ester Synonym
- Foron Brilliant Yellow S 6GL Synonym
- C.I. 128500 Synonym
- C.I. Disperse Yellow 231 Synonym
- Disperse Yellow 231 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 444.49 g/mol | CAS Common Chemistry |
| 444.49100000000016 g/mol | RDKit | |
| 444.491 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(C=C2)C(=O)OCC=3C=CC=CC3)C1C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H24N4O4/c1-3-4-14-29-23(30)21(15-26)17(2)22(24(29)31)28-27-20-12-10-19(11-13-20)25(32)33-16-18-8-6-5-7-9-18/h5-13,31H,3-4,14,16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NLBJUKCCXSUWHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disperse Yellow 231 | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 117.03999999999999 Ų | RDKit |
| 117.04 Ų | RDKit | |
| 112.32 Ų | chempirical lib | |
| LogP | 5.306500000000005 | RDKit |
| 5.3065 | RDKit | |
| Molar Refractivity | 122.90630000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.24 | RDKit |
| Exact Mass | 444.179755248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 444.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H24N4O4.
