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

• ChemBase ID: 186561
• Molecular Formular: C19H13ClO3
• Molecular Mass: 324.75772
• Monoisotopic Mass: 324.05532196
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)CC)c2)c1ccc(cc1)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc1c(c2)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C19H13ClO3/c1-2-11-7-19(21)23-18-9-17-15(8-14(11)18)16(10-22-17)12-3-5-13(20)6-4-12/h3-10H,2H2,1H3
• InChIKey: JGRYAQCUSKYMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-ethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-ethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164242471
• PubChem CID: 707700

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9377165
• LogD (pH = 7.4): 4.9377165
• Log P: 4.9377165
• Molar Refractivity: 89.2137 cm^3
• Polarizability: 36.58942 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