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

• ChemBase ID: 195357
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccccc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C24H18O6/c1-27-24(26)17-7-9-18(10-8-17)30-22-15-29-21-13-19(11-12-20(21)23(22)25)28-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3
• InChIKey: XXIDDGDMDLVETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251267
• PubChem CID: 1522804

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7967877
• LogD (pH = 7.4): 4.7967877
• Log P: 4.7967877
• Molar Refractivity: 110.6165 cm^3
• Polarizability: 42.403423 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds