(2Z)-3-(4-hydroxyphenyl)-2-(phenylformamido)prop-2-enoic acid

• ChemBase ID: 119212
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: C(=C\c1ccc(cc1)O)(\NC(=O)c1ccccc1)/C(=O)O
• Canonical SMILES: Oc1ccc(cc1)/C=C(/C(=O)O)\NC(=O)c1ccccc1
• InChI: InChI=1S/C16H13NO4/c18-13-8-6-11(7-9-13)10-14(16(20)21)17-15(19)12-4-2-1-3-5-12/h1-10,18H,(H,17,19)(H,20,21)/b14-10-
• InChIKey: IPDDFWVUGXISJN-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(4-hydroxyphenyl)-2-(phenylformamido)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(4-hydroxyphenyl)-2-(phenylformamido)prop-2-enoic acid
• Synonyms: (Z)-2-benzamido-3-(4-hydroxyphenyl)acrylic acid

Database IDs

• PubChem SID: 162107951
• PubChem CID: 5369680

CALCULATED PROPERTIES

• Acid pKa: 3.5229714
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3800713
• LogD (pH = 7.4): -1.0229115
• Log P: 2.3497033
• Molar Refractivity: 78.78 cm^3
• Polarizability: 29.234224 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true