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

• ChemBase ID: 197754
• Molecular Formular: C22H19ClO3
• Molecular Mass: 366.83746
• Monoisotopic Mass: 366.10227215
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)c1ccc(cc1)Cl)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1occ(c1c(c2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H19ClO3/c1-3-4-5-15-11-19(24)26-18-10-13(2)20-17(12-25-22(20)21(15)18)14-6-8-16(23)9-7-14/h6-12H,3-5H2,1-2H3
• InChIKey: OPMOAADDYGUBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253664
• PubChem CID: 1751820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.340275
• LogD (pH = 7.4): 6.340275
• Log P: 6.340275
• Molar Refractivity: 103.4569 cm^3
• Polarizability: 42.048687 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds