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

• ChemBase ID: 199061
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1c(C)cccc1)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCc1ccccc1C
• InChI: InChI=1S/C25H22O5/c1-16-8-4-5-9-18(16)15-28-19-12-13-20-23(14-19)29-17(2)25(24(20)26)30-22-11-7-6-10-21(22)27-3/h4-14H,15H2,1-3H3
• InChIKey: CJZWYBVMSQOOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254971
• PubChem CID: 1754127

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3511333
• LogD (pH = 7.4): 5.3511333
• Log P: 5.3511333
• Molar Refractivity: 115.9147 cm^3
• Polarizability: 44.105152 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds