3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

C16H13NO4 — CID 11962227

IUPAC3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cccc(O)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13NO4/c18-14-6-1-3-11(9-14)7-8-15(19)17-13-5-2-4-12(10-13)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b8-7+
InChIKeyPSWNXAYISZZQHX-BQYQJAHWSA-N
MW283.28 g/mol
LogP2.74
Rot. Bonds4

About 3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 11962227) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID11962227
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cccc(O)c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13NO4/c18-14-6-1-3-11(9-14)7-8-15(19)17-13-5-2-4-12(10-13)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b8-7+
InChIKeyPSWNXAYISZZQHX-BQYQJAHWSA-N
XLogP2.74
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]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

3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
CID 154343618
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204
N,N'-bis(3-hydroxyphenyl)but-2-enediamide
CID 754651
(E)-3-(3-chloro-4-methylphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783784
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164614216
(E)-3-(3-hydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 72945216
N-methyl-3-[[(E)-3-(3-phenylphenyl)prop-2-enoyl]amino]benzamide
CID 38924103
N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
CID 896669

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 11962227) is 3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1cccc(O)c1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is PSWNXAYISZZQHX-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H13NO4/c18-14-6-1-3-11(9-14)7-8-15(19)17-13-5-2-4-12(10-13)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b8-7+.
What are the key properties of 3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 11962227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).