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

• ChemBase ID: 223585
• Molecular Formular: C19H16O4
• Molecular Mass: 308.32794
• Monoisotopic Mass: 308.10485899
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)C)cc2)C)c1ccccc1
• Canonical SMILES: CC(=O)COc1ccc2c(c1)oc(=O)c(c2C)c1ccccc1
• InChI: InChI=1S/C19H16O4/c1-12(20)11-22-15-8-9-16-13(2)18(14-6-4-3-5-7-14)19(21)23-17(16)10-15/h3-10H,11H2,1-2H3
• InChIKey: CBMXVXGRPYDGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279495
• PubChem CID: 7198312

CALCULATED PROPERTIES

• Acid pKa: 18.275227
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4007795
• LogD (pH = 7.4): 3.4007795
• Log P: 3.4007795
• Molar Refractivity: 86.3816 cm^3
• Polarizability: 33.467052 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds