2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C30H26N4O4 — CID 166111726

IUPAC2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESC/C=C(\N=N\Cc1ccc(C#N)cc1)c1cc(=O)c2cc(C)cc(C(C)Nc3ccccc3C(=O)O)c2o1
InChIInChI=1S/C30H26N4O4/c1-4-25(34-32-17-21-11-9-20(16-31)10-12-21)28-15-27(35)24-14-18(2)13-23(29(24)38-28)19(3)33-26-8-6-5-7-22(26)30(36)37/h4-15,19,33H,17H2,1-3H3,(H,36,37)/b25-4-,34-32+
InChIKeyBMJHYMFUXQCZHS-URUOAWPASA-N
MW506.56 g/mol
LogP6.86
Rot. Bonds8

About 2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166111726) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID166111726
Molecular FormulaC30H26N4O4
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Name2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESC/C=C(\N=N\Cc1ccc(C#N)cc1)c1cc(=O)c2cc(C)cc(C(C)Nc3ccccc3C(=O)O)c2o1
InChIInChI=1S/C30H26N4O4/c1-4-25(34-32-17-21-11-9-20(16-31)10-12-21)28-15-27(35)24-14-18(2)13-23(29(24)38-28)19(3)33-26-8-6-5-7-22(26)30(36)37/h4-15,19,33H,17H2,1-3H3,(H,36,37)/b25-4-,34-32+
InChIKeyBMJHYMFUXQCZHS-URUOAWPASA-N
XLogP6.86
TPSA128.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111596
2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 175509402
2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid
CID 170694703
2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111250
2-[1-[2-(3-cyanophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111032
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758
2-[[(1R)-1-[2-[4-(1-cyanocyclopropyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589422
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111541
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166111726) is 2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is C/C=C(\N=N\Cc1ccc(C#N)cc1)c1cc(=O)c2cc(C)cc(C(C)Nc3ccccc3C(=O)O)c2o1.
What is the InChIKey of 2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is BMJHYMFUXQCZHS-URUOAWPASA-N. The full InChI is InChI=1S/C30H26N4O4/c1-4-25(34-32-17-21-11-9-20(16-31)10-12-21)28-15-27(35)24-14-18(2)13-23(29(24)38-28)19(3)33-26-8-6-5-7-22(26)30(36)37/h4-15,19,33H,17H2,1-3H3,(H,36,37)/b25-4-,34-32+.
What are the key properties of 2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 506.56 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166111726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).