3-(3-methoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-4H-chromen-4-one

• ChemBase ID: 198576
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccc(cc1)OC)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1cccc(c1)OC)C
• InChI: InChI=1S/C26H22O7/c1-16-26(33-21-6-4-5-19(13-21)30-3)25(28)22-12-11-20(14-24(22)32-16)31-15-23(27)17-7-9-18(29-2)10-8-17/h4-14H,15H2,1-3H3
• InChIKey: YILJDBNKCQKBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(3-methoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methylchromen-4-one

Database IDs

• PubChem SID: 164254486
• PubChem CID: 1802754

CALCULATED PROPERTIES

• Acid pKa: 16.851162
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.18779
• LogD (pH = 7.4): 4.18779
• Log P: 4.18779
• Molar Refractivity: 122.6258 cm^3
• Polarizability: 46.765568 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds