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

• ChemBase ID: 208664
• Molecular Formular: C29H24O7
• Molecular Mass: 484.49666
• Monoisotopic Mass: 484.15220311
• SMILES: C\1(=C\C2=Cc3c(OC2C)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=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C29H24O7/c1-17-20(12-19-6-4-5-7-24(19)35-17)14-28-29(31)22-10-9-21(15-26(22)36-28)34-16-23(30)18-8-11-25(32-2)27(13-18)33-3/h4-15,17H,16H2,1-3H3/b28-14-
• InChIKey: XALGFQUQBPXFIW-MUXKCCDJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264574
• PubChem CID: 16402363

CALCULATED PROPERTIES

• Acid pKa: 16.717453
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.2287693
• LogD (pH = 7.4): 4.2287693
• Log P: 4.2287693
• Molar Refractivity: 135.3336 cm^3
• Polarizability: 51.39075 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