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

• ChemBase ID: 201960
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C19H18O5/c1-4-23-13-6-7-14-16(11-13)24-18(19(14)20)10-12-5-8-15(21-2)17(9-12)22-3/h5-11H,4H2,1-3H3/b18-10-
• InChIKey: QVWLYNGJKYRZPR-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257870
• PubChem CID: 1762645

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0860684
• LogD (pH = 7.4): 3.0860684
• Log P: 3.0860684
• Molar Refractivity: 91.1845 cm^3
• Polarizability: 34.668053 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds