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

• ChemBase ID: 200530
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)O/C(=C\c1cccc(c1)OC)/C2=O
• InChI: InChI=1S/C25H20O6/c1-28-18-8-6-17(7-9-18)22(26)15-30-20-10-11-21-23(14-20)31-24(25(21)27)13-16-4-3-5-19(12-16)29-2/h3-14H,15H2,1-2H3/b24-13-
• InChIKey: JUOUEMLQJIZXOZ-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256440
• PubChem CID: 1758112

CALCULATED PROPERTIES

• Acid pKa: 16.85147
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9614828
• LogD (pH = 7.4): 3.9614828
• Log P: 3.9614828
• Molar Refractivity: 116.3376 cm^3
• Polarizability: 44.309586 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds