(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 198584
• Molecular Formular: C25H18O5
• Molecular Mass: 398.40742
• Monoisotopic Mass: 398.11542368
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OC(=O)/C=C/c1ccccc1)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C25H18O5/c1-28-19-9-5-8-18(14-19)15-23-25(27)21-12-11-20(16-22(21)30-23)29-24(26)13-10-17-6-3-2-4-7-17/h2-16H,1H3/b13-10+,23-15-
• InChIKey: VWUNKVZUKMJWPJ-BESOIZRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: (2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164254494
• PubChem CID: 1752868

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2446294
• LogD (pH = 7.4): 5.2446294
• Log P: 5.2446294
• Molar Refractivity: 115.0581 cm^3
• Polarizability: 43.479824 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds