4-methyl-6-(2-oxopropoxy)-3-phenyl-2H-chromen-2-one

• ChemBase ID: 223340
• Molecular Formular: C19H16O4
• Molecular Mass: 308.32794
• Monoisotopic Mass: 308.10485899
• SMILES: c1(c(c(=O)oc2c1cc(OCC(=O)C)cc2)c1ccccc1)C
• Canonical SMILES: CC(=O)COc1ccc2c(c1)c(C)c(c(=O)o2)c1ccccc1
• InChI: InChI=1S/C19H16O4/c1-12(20)11-22-15-8-9-17-16(10-15)13(2)18(19(21)23-17)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
• InChIKey: RYPWWOUGKSPPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(2-oxopropoxy)-3-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-6-(2-oxopropoxy)-3-phenylchromen-2-one

Database IDs

• PubChem SID: 164279250
• PubChem CID: 7198741

CALCULATED PROPERTIES

• Acid pKa: 18.274763
• 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: 33.46695 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