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

• ChemBase ID: 187363
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H16O5/c1-12-9-18(20)24-17-10-15(7-8-16(12)17)23-11-13-3-5-14(6-4-13)19(21)22-2/h3-10H,11H2,1-2H3
• InChIKey: SXKPOYYSOOKSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243273
• PubChem CID: 854482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.653033
• LogD (pH = 7.4): 3.653033
• Log P: 3.653033
• Molar Refractivity: 88.9317 cm^3
• Polarizability: 34.069557 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds