6-fluoro-2-[3-(propan-2-yloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 182905
• Molecular Formular: C18H17FO3
• Molecular Mass: 300.3241832
• Monoisotopic Mass: 300.11617262
• SMILES: c12C(=O)CC(Oc1ccc(c2)F)c1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)C1CC(=O)c2c(O1)ccc(c2)F)C
• InChI: InChI=1S/C18H17FO3/c1-11(2)21-14-5-3-4-12(8-14)18-10-16(20)15-9-13(19)6-7-17(15)22-18/h3-9,11,18H,10H2,1-2H3
• InChIKey: GRGPNZNNKWKELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-[3-(propan-2-yloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-fluoro-2-(3-isopropoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164238815
• PubChem CID: 3837260

CALCULATED PROPERTIES

• Acid pKa: 14.002964
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8542178
• LogD (pH = 7.4): 3.8542175
• Log P: 3.8542178
• Molar Refractivity: 81.1941 cm^3
• Polarizability: 31.303799 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds