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

• ChemBase ID: 202109
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OCc1ccc(C=C)cc1)cc2
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C26H22O5/c1-4-17-8-10-18(11-9-17)16-30-20-12-13-21-23(15-20)31-24(25(21)27)14-19-6-5-7-22(28-2)26(19)29-3/h4-15H,1,16H2,2-3H3/b24-14-
• InChIKey: ZLSDTIPASUCGSP-OYKKKHCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258019
• PubChem CID: 1763169

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: 45.931442 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