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

• ChemBase ID: 192513
• Molecular Formular: C16H13FO3
• Molecular Mass: 272.2710232
• Monoisotopic Mass: 272.0848725
• SMILES: c12C(=O)CC(Oc1ccc(c2)OC)c1ccc(cc1)F
• Canonical SMILES: COc1ccc2c(c1)C(=O)CC(O2)c1ccc(cc1)F
• InChI: InChI=1S/C16H13FO3/c1-19-12-6-7-15-13(8-12)14(18)9-16(20-15)10-2-4-11(17)5-3-10/h2-8,16H,9H2,1H3
• InChIKey: VARCHUJAXLHBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248423
• PubChem CID: 3607821

CALCULATED PROPERTIES

• Acid pKa: 14.253786
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0808346
• LogD (pH = 7.4): 3.0808346
• Log P: 3.0808346
• Molar Refractivity: 72.0267 cm^3
• Polarizability: 27.631845 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