4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid

C19H18N2O4 — CID 738878

IUPAC4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid
SMILESCC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18N2O4/c1-12(2)16(21-17(22)13-6-4-3-5-7-13)18(23)20-15-10-8-14(9-11-15)19(24)25/h3-11H,1-2H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyKRLLWFWECBJRAJ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.05
Rot. Bonds5

About 4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid

4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid (PubChem CID 738878) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid
PubChem CID738878
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid
SMILESCC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18N2O4/c1-12(2)16(21-17(22)13-6-4-3-5-7-13)18(23)20-15-10-8-14(9-11-15)19(24)25/h3-11H,1-2H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyKRLLWFWECBJRAJ-UHFFFAOYSA-N
XLogP3.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-benzamido-3-methylbut-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 4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid?
The IUPAC name of 4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid (CID 738878) is 4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid?
The canonical SMILES for 4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid is CC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid?
The InChIKey is KRLLWFWECBJRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12(2)16(21-17(22)13-6-4-3-5-7-13)18(23)20-15-10-8-14(9-11-15)19(24)25/h3-11H,1-2H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid?
4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzamido-3-methylbut-2-enoyl)amino]benzoic acid is sourced from PubChem (CID 738878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).