4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid

C18H15N3O4 — CID 108816956

IUPAC4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
SMILESN#C/C(=C/NCc1ccc(C(=O)O)cc1)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C18H15N3O4/c19-9-14(17(23)21-15-2-1-3-16(22)8-15)11-20-10-12-4-6-13(7-5-12)18(24)25/h1-8,11,20,22H,10H2,(H,21,23)(H,24,25)/b14-11-
InChIKeyCQHXPIQMXACDKH-KAMYIIQDSA-N
MW337.34 g/mol
LogP2.23
Rot. Bonds6

About 4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid

4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid (PubChem CID 108816956) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
PubChem CID108816956
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
SMILESN#C/C(=C/NCc1ccc(C(=O)O)cc1)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C18H15N3O4/c19-9-14(17(23)21-15-2-1-3-16(22)8-15)11-20-10-12-4-6-13(7-5-12)18(24)25/h1-8,11,20,22H,10H2,(H,21,23)(H,24,25)/b14-11-
InChIKeyCQHXPIQMXACDKH-KAMYIIQDSA-N
XLogP2.23
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817044
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120
4-[[[(Z)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108853396
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide
CID 108816974
4-[[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108849303
4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108843339
4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid
CID 108816876
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817155
(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367
(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953
3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816242
4-[[(Z)-2-cyano-3-(furan-2-ylmethylamino)prop-2-enoyl]amino]benzoic acid
CID 108823262

Frequently Asked Questions

What is the IUPAC name of 4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid (CID 108816956) is 4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid is N#C/C(=C/NCc1ccc(C(=O)O)cc1)C(=O)Nc1cccc(O)c1.
What is the InChIKey of 4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The InChIKey is CQHXPIQMXACDKH-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H15N3O4/c19-9-14(17(23)21-15-2-1-3-16(22)8-15)11-20-10-12-4-6-13(7-5-12)18(24)25/h1-8,11,20,22H,10H2,(H,21,23)(H,24,25)/b14-11-.
What are the key properties of 4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid has a molecular weight of 337.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108816956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).