3-(4-fluorophenyl)-6-hexyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 188042
• Molecular Formular: C25H25FO3
• Molecular Mass: 392.4626032
• Monoisotopic Mass: 392.17877288
• SMILES: c12c(c(c(c(=O)o1)CCCCCC)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F
• InChI: InChI=1S/C25H25FO3/c1-4-5-6-7-8-19-15(2)20-13-21-22(17-9-11-18(26)12-10-17)14-28-23(21)16(3)24(20)29-25(19)27/h9-14H,4-8H2,1-3H3
• InChIKey: GUMKFPOGKJIJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-6-hexyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-6-hexyl-5,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164243952
• PubChem CID: 1774059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.16362
• LogD (pH = 7.4): 7.16362
• Log P: 7.16362
• Molar Refractivity: 112.4276 cm^3
• Polarizability: 45.35594 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds