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

• ChemBase ID: 199820
• Molecular Formular: C25H18O5
• Molecular Mass: 398.40742
• Monoisotopic Mass: 398.11542368
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OC(=O)c1cc(OC)ccc1)cc2
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C25H18O5/c1-28-19-11-6-10-18(15-19)25(27)29-20-13-14-21-23(16-20)30-22(24(21)26)12-5-9-17-7-3-2-4-8-17/h2-16H,1H3/b9-5+,22-12-
• InChIKey: HPUKMMWKEJWFSJ-LUIQNUNFSA-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 3-methoxybenzoate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-1-benzofuran-6-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164255730
• PubChem CID: 1756342

CALCULATED PROPERTIES

• Polarizability: 43.38198 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.233254
• LogD (pH = 7.4): 5.233254
• Log P: 5.233254
• Molar Refractivity: 115.631 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds