4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-6-(propan-2-yl)-2H-chromen-2-one

• ChemBase ID: 207943
• Molecular Formular: C21H17FO3
• Molecular Mass: 336.3562832
• Monoisotopic Mass: 336.11617262
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C(C)C)c(c2c(o1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(o2)c1cc(=O)oc2c1cc(cc2)C(C)C
• InChI: InChI=1S/C21H17FO3/c1-11(2)13-4-6-19-16(8-13)17(10-20(23)24-19)21-12(3)15-9-14(22)5-7-18(15)25-21/h4-11H,1-3H3
• InChIKey: KFMOUUOPTJPUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-6-(propan-2-yl)-2H-chromen-2-one
• IUPAC Traditional name: 4-(5-fluoro-3-methyl-1-benzofuran-2-yl)-6-isopropylchromen-2-one

Database IDs

• PubChem SID: 164263853
• PubChem CID: 939386

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.196815
• LogD (pH = 7.4): 5.196815
• Log P: 5.196815
• Molar Refractivity: 103.2683 cm^3
• Polarizability: 36.517544 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds