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

• ChemBase ID: 199750
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1cc(OC)ccc1)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1OC)C
• InChI: InChI=1S/C25H22O6/c1-16-25(31-22-10-5-4-9-21(22)28-3)24(26)20-12-11-19(14-23(20)30-16)29-15-17-7-6-8-18(13-17)27-2/h4-14H,15H2,1-3H3
• InChIKey: NZHBKLYEYLHJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255660
• PubChem CID: 1756098

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.680041
• LogD (pH = 7.4): 4.680041
• Log P: 4.680041
• Molar Refractivity: 117.3367 cm^3
• Polarizability: 44.859226 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds