4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid

C19H19N3O4 — CID 136618059

IUPAC4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid
SMILESCc1ccccc1/N=N/c1cc(CCNC(=O)C=CC(=O)O)ccc1O
InChIInChI=1S/C19H19N3O4/c1-13-4-2-3-5-15(13)21-22-16-12-14(6-7-17(16)23)10-11-20-18(24)8-9-19(25)26/h2-9,12,23H,10-11H2,1H3,(H,20,24)(H,25,26)/b9-8?,22-21+
InChIKeyJZEFVLPPRLBVPX-MPXLNWDVSA-N
MW353.38 g/mol
LogP3.42
Rot. Bonds7

About 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid

4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 136618059) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid
PubChem CID136618059
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid
SMILESCc1ccccc1/N=N/c1cc(CCNC(=O)C=CC(=O)O)ccc1O
InChIInChI=1S/C19H19N3O4/c1-13-4-2-3-5-15(13)21-22-16-12-14(6-7-17(16)23)10-11-20-18(24)8-9-19(25)26/h2-9,12,23H,10-11H2,1H3,(H,20,24)(H,25,26)/b9-8?,22-21+
InChIKeyJZEFVLPPRLBVPX-MPXLNWDVSA-N
XLogP3.42
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid;1-(4-phenyldiazenylphenyl)pent-4-en-2-one
CID 136650704
(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid
CID 115177298
4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 71379311
(Z)-4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 91975323
(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 115177285
4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]but-2-enoic acid
CID 4548807
(E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 115177301
(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 84557472
4-oxo-4-(2-phenylethylamino)but-2-enoate
CID 4295155
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(2-methylphenyl)prop-2-enamide
CID 9392275
(E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid
CID 115177297
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 124585125

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid (CID 136618059) is 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid is Cc1ccccc1/N=N/c1cc(CCNC(=O)C=CC(=O)O)ccc1O.
What is the InChIKey of 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is JZEFVLPPRLBVPX-MPXLNWDVSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13-4-2-3-5-15(13)21-22-16-12-14(6-7-17(16)23)10-11-20-18(24)8-9-19(25)26/h2-9,12,23H,10-11H2,1H3,(H,20,24)(H,25,26)/b9-8?,22-21+.
What are the key properties of 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid?
4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 353.38 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 136618059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).