3-(4-fluorophenyl)-7-(propan-2-yloxy)-4H-chromen-4-one

• ChemBase ID: 188003
• Molecular Formular: C18H15FO3
• Molecular Mass: 298.3083032
• Monoisotopic Mass: 298.10052256
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C)C)cc2)c1ccc(cc1)F
• Canonical SMILES: CC(Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H15FO3/c1-11(2)22-14-7-8-15-17(9-14)21-10-16(18(15)20)12-3-5-13(19)6-4-12/h3-11H,1-2H3
• InChIKey: BZTQIVBTNKHMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-7-(propan-2-yloxy)-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-7-isopropoxychromen-4-one

Database IDs

• PubChem SID: 164243913
• PubChem CID: 746742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.095982
• LogD (pH = 7.4): 4.095982
• Log P: 4.095982
• Molar Refractivity: 81.5872 cm^3
• Polarizability: 31.12383 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds