(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate

• ChemBase ID: 201590
• Molecular Formular: C22H14O5
• Molecular Mass: 358.34356
• Monoisotopic Mass: 358.08412355
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: O=C1/C(=C/C=C/c2ccccc2)/Oc2c1ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C22H14O5/c23-21-17-12-11-16(26-22(24)19-10-5-13-25-19)14-20(17)27-18(21)9-4-8-15-6-2-1-3-7-15/h1-14H/b8-4+,18-9-
• InChIKey: HHNKUYDVBHMQQY-PZLZUMHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl furan-2-carboxylate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-1-benzofuran-6-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164257500
• PubChem CID: 1760489

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.451172
• LogD (pH = 7.4): 4.451172
• Log P: 4.451172
• Molar Refractivity: 101.5587 cm^3
• Polarizability: 37.739906 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds