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

• ChemBase ID: 198344
• Molecular Formular: C19H13ClO3
• Molecular Mass: 324.75772
• Monoisotopic Mass: 324.05532196
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)c1ccc(cc1)Cl)C)C
• Canonical SMILES: Clc1ccc(cc1)c1coc2c1c(C)cc1c2c(C)cc(=O)o1
• InChI: InChI=1S/C19H13ClO3/c1-10-7-15-18(11(2)8-16(21)23-15)19-17(10)14(9-22-19)12-3-5-13(20)6-4-12/h3-9H,1-2H3
• InChIKey: LODQZJINWYQORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254254
• PubChem CID: 907699

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.006569
• LogD (pH = 7.4): 5.006569
• Log P: 5.006569
• Molar Refractivity: 89.6539 cm^3
• Polarizability: 36.511963 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds