3-(4-methoxyphenyl)-1H-isochromen-1-one

• ChemBase ID: 189349
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: c1(=O)oc(cc2c1cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccccc2c(=O)o1
• InChI: InChI=1S/C16H12O3/c1-18-13-8-6-11(7-9-13)15-10-12-4-2-3-5-14(12)16(17)19-15/h2-10H,1H3
• InChIKey: LCTOHXUIVJEHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1H-isochromen-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)isochromen-1-one

Database IDs

• PubChem SID: 164245259
• PubChem CID: 275900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1936235
• LogD (pH = 7.4): 3.1936235
• Log P: 3.1936235
• Molar Refractivity: 73.6323 cm^3
• Polarizability: 27.86391 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds