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

• ChemBase ID: 186091
• Molecular Formular: C18H14O4
• Molecular Mass: 294.30136
• Monoisotopic Mass: 294.08920893
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C18H14O4/c1-12-2-4-13(5-3-12)16(19)11-21-15-8-6-14-7-9-18(20)22-17(14)10-15/h2-10H,11H2,1H3
• InChIKey: OFGNXQRJPKXBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242001
• PubChem CID: 929248

CALCULATED PROPERTIES

• Acid pKa: 16.830906
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3713322
• LogD (pH = 7.4): 3.3713322
• Log P: 3.3713322
• Molar Refractivity: 82.9547 cm^3
• Polarizability: 31.464708 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