methyl 4-{[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}benzoate

• ChemBase ID: 187170
• Molecular Formular: C24H18O5
• Molecular Mass: 386.39672
• Monoisotopic Mass: 386.11542368
• SMILES: c1(c2c(oc(=O)c1)cc(OCc1ccc(C(=O)OC)cc1)cc2)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H18O5/c1-27-24(26)18-9-7-16(8-10-18)15-28-19-11-12-20-21(17-5-3-2-4-6-17)14-23(25)29-22(20)13-19/h2-14H,15H2,1H3
• InChIKey: IPVGKLGXVNVFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2-oxo-4-phenylchromen-7-yl)oxy]methyl}benzoate

Database IDs

• PubChem SID: 164243080
• PubChem CID: 1341915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.786837
• LogD (pH = 7.4): 4.786837
• Log P: 4.786837
• Molar Refractivity: 118.2024 cm^3
• Polarizability: 41.805534 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds