3-(2,5-dimethoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 213022
• Molecular Formular: C27H24O7
• Molecular Mass: 460.47526
• Monoisotopic Mass: 460.15220311
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OCC(=O)c1ccc(cc1)OC)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)c(C)c(c(=O)o2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C27H24O7/c1-16-21-14-20(33-15-23(28)17-5-7-18(30-2)8-6-17)10-12-25(21)34-27(29)26(16)22-13-19(31-3)9-11-24(22)32-4/h5-14H,15H2,1-4H3
• InChIKey: DLFHHIQYOMVIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164268932
• PubChem CID: 4966405

CALCULATED PROPERTIES

• Acid pKa: 16.881248
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3523793
• LogD (pH = 7.4): 4.3523793
• Log P: 4.3523793
• Molar Refractivity: 126.0372 cm^3
• Polarizability: 48.759476 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