9-ethyl-3-(4-fluorophenyl)-4-methyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 187312
• Molecular Formular: C20H15FO3
• Molecular Mass: 322.3297032
• Monoisotopic Mass: 322.10052256
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)c1ccc(cc1)F)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c1occ(c1c(c2)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H15FO3/c1-3-12-9-17(22)24-16-8-11(2)18-15(10-23-20(18)19(12)16)13-4-6-14(21)7-5-13/h4-10H,3H2,1-2H3
• InChIKey: FJICZGNJQMVHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-3-(4-fluorophenyl)-4-methyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 9-ethyl-3-(4-fluorophenyl)-4-methylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164243222
• PubChem CID: 707854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.989795
• LogD (pH = 7.4): 4.989795
• Log P: 4.989795
• Molar Refractivity: 89.6665 cm^3
• Polarizability: 36.131176 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds