7-[(2,5-dimethylphenyl)methoxy]-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one

• ChemBase ID: 201077
• Molecular Formular: C26H24O5
• Molecular Mass: 416.46576
• Monoisotopic Mass: 416.16237387
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1c(ccc(c1)C)C)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1cc(C)ccc1C
• InChI: InChI=1S/C26H24O5/c1-16-8-9-17(2)19(12-16)15-29-21-10-11-23-24(14-21)30-18(3)26(25(23)27)31-22-7-5-6-20(13-22)28-4/h5-14H,15H2,1-4H3
• InChIKey: CNGSDNPRILIQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,5-dimethylphenyl)methoxy]-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 7-[(2,5-dimethylphenyl)methoxy]-3-(3-methoxyphenoxy)-2-methylchromen-4-one

Database IDs

• PubChem SID: 164256987
• PubChem CID: 1758968

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.864555
• LogD (pH = 7.4): 5.864555
• Log P: 5.864555
• Molar Refractivity: 120.9559 cm^3
• Polarizability: 45.867878 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