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

C19H17N3O4 — CID 108843339

IUPAC4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17N3O4/c1-12-8-16(23)6-7-17(12)22-18(24)15(9-20)11-21-10-13-2-4-14(5-3-13)19(25)26/h2-8,11,21,23H,10H2,1H3,(H,22,24)(H,25,26)/b15-11-
InChIKeyZIURDQBUTXHSNP-PTNGSMBKSA-N
MW351.36 g/mol
LogP2.53
Rot. Bonds6

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

4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid (PubChem CID 108843339) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
PubChem CID108843339
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
SMILESCc1cc(O)ccc1NC(=O)/C(C#N)=C\NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17N3O4/c1-12-8-16(23)6-7-17(12)22-18(24)15(9-20)11-21-10-13-2-4-14(5-3-13)19(25)26/h2-8,11,21,23H,10H2,1H3,(H,22,24)(H,25,26)/b15-11-
InChIKeyZIURDQBUTXHSNP-PTNGSMBKSA-N
XLogP2.53
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108816956
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843281
4-[[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108849303
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108843376
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108857857
ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108843500
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821597
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108843394
(Z)-3-(4-anilinoanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843368
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827562
(Z)-3-(benzylamino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855171

Frequently Asked Questions

What is the IUPAC name of 4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid (CID 108843339) is 4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid is Cc1cc(O)ccc1NC(=O)/C(C#N)=C\NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The InChIKey is ZIURDQBUTXHSNP-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12-8-16(23)6-7-17(12)22-18(24)15(9-20)11-21-10-13-2-4-14(5-3-13)19(25)26/h2-8,11,21,23H,10H2,1H3,(H,22,24)(H,25,26)/b15-11-.
What are the key properties of 4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid has a molecular weight of 351.36 g/mol, XLogP of 2.53, 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-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108843339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).