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

• ChemBase ID: 200426
• Molecular Formular: C26H24O5
• Molecular Mass: 416.46576
• Monoisotopic Mass: 416.16237387
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1c(ccc(c1)C)C)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCc1cc(C)ccc1C
• InChI: InChI=1S/C26H24O5/c1-16-9-10-17(2)19(13-16)15-29-20-11-12-21-24(14-20)30-18(3)26(25(21)27)31-23-8-6-5-7-22(23)28-4/h5-14H,15H2,1-4H3
• InChIKey: FSBHGCGKFWLBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256336
• PubChem CID: 1757833

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: 45.869507 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