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

C16H13NO3 — CID 764129

IUPAC3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13NO3/c18-15(10-9-12-5-2-1-3-6-12)17-14-8-4-7-13(11-14)16(19)20/h1-11H,(H,17,18)(H,19,20)/b10-9+
InChIKeyRYDHSPJJPLZJMX-MDZDMXLPSA-N
MW267.28 g/mol
LogP3.04
Rot. Bonds4

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

3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 764129) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID764129
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13NO3/c18-15(10-9-12-5-2-1-3-6-12)17-14-8-4-7-13(11-14)16(19)20/h1-11H,(H,17,18)(H,19,20)/b10-9+
InChIKeyRYDHSPJJPLZJMX-MDZDMXLPSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid (CID 764129) is 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is RYDHSPJJPLZJMX-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13NO3/c18-15(10-9-12-5-2-1-3-6-12)17-14-8-4-7-13(11-14)16(19)20/h1-11H,(H,17,18)(H,19,20)/b10-9+.
What are the key properties of 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 764129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).