propan-2-yl (2E)-3-(furan-2-yl)-2-phenylprop-2-enoate

• ChemBase ID: 121630
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: C(=C\c1occc1)(/C(=O)OC(C)C)\c1ccccc1
• Canonical SMILES: CC(OC(=O)/C(=C/c1ccco1)/c1ccccc1)C
• InChI: InChI=1S/C16H16O3/c1-12(2)19-16(17)15(11-14-9-6-10-18-14)13-7-4-3-5-8-13/h3-12H,1-2H3/b15-11+
• InChIKey: DLZDJHMLWNPLMS-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2E)-3-(furan-2-yl)-2-phenylprop-2-enoate
• IUPAC Traditional name: isopropyl (2E)-3-(furan-2-yl)-2-phenylprop-2-enoate
• Synonyms: (E)-isopropyl 3-(furan-2-yl)-2-phenylacrylate

Database IDs

• PubChem SID: 162215983
• PubChem CID: 1870446

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.017031
• LogD (pH = 7.4): 4.017031
• Log P: 4.017031
• Molar Refractivity: 73.8394 cm^3
• Polarizability: 28.497168 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true