(2E)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 184758
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(/NC(=O)c1ccccc1)\C(=O)O
• Canonical SMILES: CC(Oc1ccc(cc1)/C=C(\C(=O)O)/NC(=O)c1ccccc1)C
• InChI: InChI=1S/C19H19NO4/c1-13(2)24-16-10-8-14(9-11-16)12-17(19(22)23)20-18(21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,20,21)(H,22,23)/b17-12+
• InChIKey: QAFWGGFZRDQCIV-SFQUDFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-isopropoxyphenyl)-2-(phenylformamido)prop-2-enoic acid

Database IDs

• PubChem SID: 164240668
• PubChem CID: 824903

CALCULATED PROPERTIES

• Acid pKa: 2.9309332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74388933
• LogD (pH = 7.4): -0.2132579
• Log P: 3.2689805
• Molar Refractivity: 92.4297 cm^3
• Polarizability: 34.819298 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds