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

• ChemBase ID: 191986
• Molecular Formular: C16H13FO3
• Molecular Mass: 272.2710232
• Monoisotopic Mass: 272.0848725
• SMILES: C1(Oc2c(C(=O)C1)cc(cc2)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)C(=O)CC(O2)c1ccccc1F
• InChI: InChI=1S/C16H13FO3/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: ZEWWYULIPGVKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247896
• PubChem CID: 2927290

CALCULATED PROPERTIES

• Acid pKa: 13.551422
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0808346
• LogD (pH = 7.4): 3.0808344
• Log P: 3.0808346
• Molar Refractivity: 72.0267 cm^3
• Polarizability: 27.631632 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