(2E)-3-[(5-butanamido-2-chlorophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 23585
• Molecular Formular: C14H15ClN2O4
• Molecular Mass: 310.7329
• Monoisotopic Mass: 310.07203465
• SMILES: c1(NC(=O)/C=C/C(=O)O)cc(NC(=O)CCC)ccc1Cl
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)NC(=O)/C=C/C(=O)O)Cl
• InChI: InChI=1S/C14H15ClN2O4/c1-2-3-12(18)16-9-4-5-10(15)11(8-9)17-13(19)6-7-14(20)21/h4-8H,2-3H2,1H3,(H,16,18)(H,17,19)(H,20,21)/b7-6+
• InChIKey: XKQQOMBALSFWCE-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(5-butanamido-2-chlorophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[(5-butanamido-2-chlorophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: (E)-4-[5-(Butyrylamino)-2-chloroanilino]-4-oxo-2-butenoic acid

Database IDs

• MDL Number: MFCD08725688
• PubChem SID: 160986892
• PubChem CID: 17174499

CALCULATED PROPERTIES

• Acid pKa: 3.1279042
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.035528384
• LogD (pH = 7.4): -1.0770433
• Log P: 2.380247
• Molar Refractivity: 81.78 cm^3
• Polarizability: 29.7067 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false