8-(4-chlorobenzoyl)-9-ethyl-4-methyl-2H-furo[2,3-h]chromen-2-one

• ChemBase ID: 188897
• Molecular Formular: C21H15ClO4
• Molecular Mass: 366.7944
• Monoisotopic Mass: 366.06588664
• SMILES: c1(c(c2c3c(c(cc(=O)o3)C)ccc2o1)CC)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: CCc1c(oc2c1c1oc(=O)cc(c1cc2)C)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H15ClO4/c1-3-14-18-16(9-8-15-11(2)10-17(23)26-20(15)18)25-21(14)19(24)12-4-6-13(22)7-5-12/h4-10H,3H2,1-2H3
• InChIKey: FGGYNITVQMLMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chlorobenzoyl)-9-ethyl-4-methyl-2H-furo[2,3-h]chromen-2-one
• IUPAC Traditional name: 8-(4-chlorobenzoyl)-9-ethyl-4-methylfuro[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164244807
• PubChem CID: 1425027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1832666
• LogD (pH = 7.4): 5.1832666
• Log P: 5.1832666
• Molar Refractivity: 99.5717 cm^3
• Polarizability: 39.045525 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds