(2Z)-2-(2H-chromen-3-ylmethylidene)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 210653
• Molecular Formular: C28H22O7
• Molecular Mass: 470.47008
• Monoisotopic Mass: 470.13655304
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OCC(=O)c1cc(c(cc1)OC)OC)cc2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C28H22O7/c1-31-24-10-7-18(13-26(24)32-2)22(29)16-33-20-8-9-21-25(14-20)35-27(28(21)30)12-17-11-19-5-3-4-6-23(19)34-15-17/h3-14H,15-16H2,1-2H3/b27-12-
• InChIKey: BGXLVZDFTPQTJG-PPDIBHTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(2H-chromen-3-ylmethylidene)-6-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164266563
• PubChem CID: 1793720

CALCULATED PROPERTIES

• Acid pKa: 16.717453
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.8121946
• LogD (pH = 7.4): 3.8121946
• Log P: 3.8121946
• Molar Refractivity: 130.9148 cm^3
• Polarizability: 49.551678 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds