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

• ChemBase ID: 187004
• Molecular Formular: C20H15FO3
• Molecular Mass: 322.3297032
• Monoisotopic Mass: 322.10052256
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C20H15FO3/c1-10-11(2)20(22)24-19-12(3)18-16(8-15(10)19)17(9-23-18)13-4-6-14(21)7-5-13/h4-9H,1-3H3
• InChIKey: SPHOOKXBSHJZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242914
• PubChem CID: 707785

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.940777
• LogD (pH = 7.4): 4.940777
• Log P: 4.940777
• Molar Refractivity: 89.4226 cm^3
• Polarizability: 36.129826 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds