2-(2-chlorophenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 191595
• Molecular Formular: C16H13ClO3
• Molecular Mass: 288.72562
• Monoisotopic Mass: 288.05532196
• SMILES: C1(Oc2c(C(=O)C1)cc(cc2)OC)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc2c(c1)C(=O)CC(O2)c1ccccc1Cl
• InChI: InChI=1S/C16H13ClO3/c1-19-10-6-7-15-12(8-10)14(18)9-16(20-15)11-4-2-3-5-13(11)17/h2-8,16H,9H2,1H3
• InChIKey: JXHVKCPEZSYBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-6-methoxy-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164247505
• PubChem CID: 2927072

CALCULATED PROPERTIES

• Acid pKa: 13.794723
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5421774
• LogD (pH = 7.4): 3.5421772
• Log P: 3.5421774
• Molar Refractivity: 76.6151 cm^3
• Polarizability: 29.835285 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds