3-(4-chlorophenyl)-5-methyl-6-propyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 186555
• Molecular Formular: C21H17ClO3
• Molecular Mass: 352.81088
• Monoisotopic Mass: 352.08662208
• SMILES: c1(c2c(oc(=O)c1CCC)cc1c(c(co1)c1ccc(cc1)Cl)c2)C
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C21H17ClO3/c1-3-4-15-12(2)16-9-17-18(13-5-7-14(22)8-6-13)11-24-19(17)10-20(16)25-21(15)23/h5-11H,3-4H2,1-2H3
• InChIKey: DTIUWERITWOGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-methyl-6-propyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-methyl-6-propylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164242465
• PubChem CID: 1801672

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7778354
• LogD (pH = 7.4): 5.7778354
• Log P: 5.7778354
• Molar Refractivity: 98.1718 cm^3
• Polarizability: 40.28063 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds