3-benzyl-4-methyl-7-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 186402
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C20H18O4/c1-13(21)12-23-16-8-9-17-14(2)18(20(22)24-19(17)11-16)10-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3
• InChIKey: OZBXBTCNDOZWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-7-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4-methyl-7-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164242312
• PubChem CID: 773292

CALCULATED PROPERTIES

• Acid pKa: 18.275211
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.706615
• LogD (pH = 7.4): 3.706615
• Log P: 3.706615
• Molar Refractivity: 90.9826 cm^3
• Polarizability: 35.24421 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds