4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid

C18H17NO3 — CID 890469

IUPAC4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCCc1ccc(C(=O)C=CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H17NO3/c1-2-13-3-5-14(6-4-13)17(20)11-12-19-16-9-7-15(8-10-16)18(21)22/h3-12,19H,2H2,1H3,(H,21,22)
InChIKeyVIDOTUHMAPQVEY-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.76
Rot. Bonds6

About 4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid

4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 890469) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID890469
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCCc1ccc(C(=O)C=CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H17NO3/c1-2-13-3-5-14(6-4-13)17(20)11-12-19-16-9-7-15(8-10-16)18(21)22/h3-12,19H,2H2,1H3,(H,21,22)
InChIKeyVIDOTUHMAPQVEY-UHFFFAOYSA-N
XLogP3.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic 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

methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 98670386
1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 630587
1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one
CID 4006054
(E)-3-(4-ethylanilino)prop-2-enoic acid
CID 103235814
1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 3564341
4-[2-(4-ethylphenyl)hydrazinyl]benzoic acid
CID 175195414
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid
CID 3507537
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
4-[(4-ethylphenyl)carbamoylamino]benzoic acid
CID 23551476
4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid
CID 889304

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid (CID 890469) is 4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid is CCc1ccc(C(=O)C=CNc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is VIDOTUHMAPQVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-13-3-5-14(6-4-13)17(20)11-12-19-16-9-7-15(8-10-16)18(21)22/h3-12,19H,2H2,1H3,(H,21,22).
What are the key properties of 4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid?
4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 890469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).