2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

C16H13NO4 — CID 6443019

IUPAC2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b10-7+
InChIKeyINBHLTYBRKASIZ-JXMROGBWSA-N
MW283.28 g/mol
LogP2.74
Rot. Bonds4

About 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 6443019) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID6443019
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(O)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b10-7+
InChIKeyINBHLTYBRKASIZ-JXMROGBWSA-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 2-[[(E)-3-(4-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

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 6443019) is 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is INBHLTYBRKASIZ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b10-7+.
What are the key properties of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(4-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 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 6443019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).