3-benzyl-2-oxo-2H-chromen-4-yl 4-methoxybenzoate

• ChemBase ID: 193929
• Molecular Formular: C24H18O5
• Molecular Mass: 386.39672
• Monoisotopic Mass: 386.11542368
• SMILES: c1(c(c2c(oc1=O)cccc2)OC(=O)c1ccc(cc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1c(Cc2ccccc2)c(=O)oc2c1cccc2
• InChI: InChI=1S/C24H18O5/c1-27-18-13-11-17(12-14-18)23(25)29-22-19-9-5-6-10-21(19)28-24(26)20(22)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3
• InChIKey: GFFLPEIYFLREAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2-oxo-2H-chromen-4-yl 4-methoxybenzoate
• IUPAC Traditional name: 3-benzyl-2-oxochromen-4-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164249839
• PubChem CID: 989916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.811065
• LogD (pH = 7.4): 4.811065
• Log P: 4.811065
• Molar Refractivity: 108.7792 cm^3
• Polarizability: 41.811394 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