4-{2-[(2E)-3-(furan-2-yl)prop-2-enamido]benzamido}benzoic acid

• ChemBase ID: 189105
• Molecular Formular: C21H16N2O5
• Molecular Mass: 376.36214
• Monoisotopic Mass: 376.10592162
• SMILES: C(=O)(c1c(NC(=O)/C=C/c2occc2)cccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)Nc1ccc(cc1)C(=O)O)/C=C/c1ccco1
• InChI: InChI=1S/C21H16N2O5/c24-19(12-11-16-4-3-13-28-16)23-18-6-2-1-5-17(18)20(25)22-15-9-7-14(8-10-15)21(26)27/h1-13H,(H,22,25)(H,23,24)(H,26,27)/b12-11+
• InChIKey: BVZHOEHHDILWQC-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2E)-3-(furan-2-yl)prop-2-enamido]benzamido}benzoic acid
• IUPAC Traditional name: 4-{2-[(2E)-3-(furan-2-yl)prop-2-enamido]benzamido}benzoic acid

Database IDs

• PubChem SID: 164245015
• PubChem CID: 1789263

CALCULATED PROPERTIES

• Acid pKa: 4.1535263
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.017339
• LogD (pH = 7.4): 0.315558
• Log P: 3.3801026
• Molar Refractivity: 106.5178 cm^3
• Polarizability: 38.302353 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds