methyl 4-({7-[(4-methylphenyl)methoxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 198306
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccc(cc1)C)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCc1ccc(cc1)C
• InChI: InChI=1S/C25H20O6/c1-16-3-5-17(6-4-16)14-29-20-11-12-21-22(13-20)30-15-23(24(21)26)31-19-9-7-18(8-10-19)25(27)28-2/h3-13,15H,14H2,1-2H3
• InChIKey: NYRHCSOWGFASHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({7-[(4-methylphenyl)methoxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: methyl 4-({7-[(4-methylphenyl)methoxy]-4-oxochromen-3-yl}oxy)benzoate

Database IDs

• PubChem SID: 164254216
• PubChem CID: 1522810

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.310209
• LogD (pH = 7.4): 5.310209
• Log P: 5.310209
• Molar Refractivity: 115.6577 cm^3
• Polarizability: 44.166294 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds