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

C17H15NO3 — CID 2463055

IUPAC2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H15NO3/c1-12(11-13-7-3-2-4-8-13)16(19)18-15-10-6-5-9-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/b12-11+
InChIKeyFVQVZYIWTLBIOK-VAWYXSNFSA-N
MW281.31 g/mol
LogP3.43
Rot. Bonds4

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

2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 2463055) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID2463055
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H15NO3/c1-12(11-13-7-3-2-4-8-13)16(19)18-15-10-6-5-9-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/b12-11+
InChIKeyFVQVZYIWTLBIOK-VAWYXSNFSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(E)-2-methyl-3-phenylprop-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)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid (CID 2463055) is 2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid is C/C(=C\c1ccccc1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is FVQVZYIWTLBIOK-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12(11-13-7-3-2-4-8-13)16(19)18-15-10-6-5-9-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/b12-11+.
What are the key properties of 2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid?
2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2463055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).