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

• ChemBase ID: 198795
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1cc(OC)ccc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C25H22O6/c1-16-25(31-19-9-7-18(27-2)8-10-19)24(26)22-12-11-21(14-23(22)30-16)29-15-17-5-4-6-20(13-17)28-3/h4-14H,15H2,1-3H3
• InChIKey: SLGQHYKUZWTSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254705
• PubChem CID: 1753539

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: 44.85674 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