(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-[(4-ethenylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 200144
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(C=C)cc1)cc2
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccc(cc1)C=C)OC
• InChI: InChI=1S/C26H22O5/c1-4-17-5-7-18(8-6-17)16-30-21-9-11-22-24(15-21)31-25(26(22)27)14-19-13-20(28-2)10-12-23(19)29-3/h4-15H,1,16H2,2-3H3/b25-14-
• InChIKey: WOMLOLMPWRKOAV-QFEZKATASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-[(4-ethenylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-6-[(4-ethenylphenyl)methoxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164256054
• PubChem CID: 1805177

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.190436
• LogD (pH = 7.4): 5.190436
• Log P: 5.190436
• Molar Refractivity: 120.7348 cm^3
• Polarizability: 45.929 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds