4-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 185869
• Molecular Formular: C19H16O4
• Molecular Mass: 308.32794
• Monoisotopic Mass: 308.10485899
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H16O4/c1-12-3-5-14(6-4-12)17(20)11-22-15-7-8-16-13(2)9-19(21)23-18(16)10-15/h3-10H,11H2,1-2H3
• InChIKey: QBRKOJSHUBZUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164241779
• PubChem CID: 770774

CALCULATED PROPERTIES

• Acid pKa: 16.830229
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6707268
• LogD (pH = 7.4): 3.6707268
• Log P: 3.6707268
• Molar Refractivity: 87.2367 cm^3
• Polarizability: 33.30475 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