4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid

C20H19N3O3 — CID 108851027

IUPAC4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\Nc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C20H19N3O3/c1-12-8-13(2)18(14(3)9-12)23-19(24)16(10-21)11-22-17-6-4-15(5-7-17)20(25)26/h4-9,11,22H,1-3H3,(H,23,24)(H,25,26)/b16-11-
InChIKeyYHAUNLAKYBVDAI-WJDWOHSUSA-N
MW349.39 g/mol
LogP3.77
Rot. Bonds5

About 4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid (PubChem CID 108851027) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid
PubChem CID108851027
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\Nc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C20H19N3O3/c1-12-8-13(2)18(14(3)9-12)23-19(24)16(10-21)11-22-17-6-4-15(5-7-17)20(25)26/h4-9,11,22H,1-3H3,(H,23,24)(H,25,26)/b16-11-
InChIKeyYHAUNLAKYBVDAI-WJDWOHSUSA-N
XLogP3.77
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
(Z)-2-cyano-N-(4-methylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108817262
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
(Z)-N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)-2-cyanoprop-2-enamide
CID 108856504
(Z)-2-cyano-3-(ethylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851162
(Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108849610
4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid
CID 108823435
4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823448
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823346

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid (CID 108851027) is 4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid is Cc1cc(C)c(NC(=O)/C(C#N)=C\Nc2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid?
The InChIKey is YHAUNLAKYBVDAI-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-12-8-13(2)18(14(3)9-12)23-19(24)16(10-21)11-22-17-6-4-15(5-7-17)20(25)26/h4-9,11,22H,1-3H3,(H,23,24)(H,25,26)/b16-11-.
What are the key properties of 4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 108851027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).