3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid

C19H17N3O3 — CID 108839873

IUPAC3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid
SMILESCC(NC(=O)/C(C#N)=C\Nc1cccc(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C19H17N3O3/c1-13(14-6-3-2-4-7-14)22-18(23)16(11-20)12-21-17-9-5-8-15(10-17)19(24)25/h2-10,12-13,21H,1H3,(H,22,23)(H,24,25)/b16-12-
InChIKeyGQXVJUNAPSRJDX-VBKFSLOCSA-N
MW335.36 g/mol
LogP3.08
Rot. Bonds6

About 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid

3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid (PubChem CID 108839873) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid
PubChem CID108839873
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid
SMILESCC(NC(=O)/C(C#N)=C\Nc1cccc(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C19H17N3O3/c1-13(14-6-3-2-4-7-14)22-18(23)16(11-20)12-21-17-9-5-8-15(10-17)19(24)25/h2-10,12-13,21H,1H3,(H,22,23)(H,24,25)/b16-12-
InChIKeyGQXVJUNAPSRJDX-VBKFSLOCSA-N
XLogP3.08
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.08
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 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108834291
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848506
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-(3-methylanilino)prop-2-enamide
CID 108848511
4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108848416
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848879
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-2-cyano-N-(1-phenylethyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108839983
(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 40600136
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
(Z)-2-cyano-3-(3-hydroxyanilino)-N-propan-2-ylprop-2-enamide
CID 108829464

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid (CID 108839873) is 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid is CC(NC(=O)/C(C#N)=C\Nc1cccc(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid?
The InChIKey is GQXVJUNAPSRJDX-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-13(14-6-3-2-4-7-14)22-18(23)16(11-20)12-21-17-9-5-8-15(10-17)19(24)25/h2-10,12-13,21H,1H3,(H,22,23)(H,24,25)/b16-12-.
What are the key properties of 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 108839873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).