4-(5-chloro-3-methyl-1-benzofuran-2-yl)-2H,6H,7H,8H,9H-cyclohexa[g]chromen-2-one

• ChemBase ID: 200714
• Molecular Formular: C22H17ClO3
• Molecular Mass: 364.82158
• Monoisotopic Mass: 364.08662208
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)CCCC2)c(c2c(o1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(C)c(o2)c1cc(=O)oc2c1cc1CCCCc1c2
• InChI: InChI=1S/C22H17ClO3/c1-12-16-10-15(23)6-7-19(16)26-22(12)18-11-21(24)25-20-9-14-5-3-2-4-13(14)8-17(18)20/h6-11H,2-5H2,1H3
• InChIKey: CGSZTQZANZTHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-3-methyl-1-benzofuran-2-yl)-2H,6H,7H,8H,9H-cyclohexa[g]chromen-2-one
• IUPAC Traditional name: 4-(5-chloro-3-methyl-1-benzofuran-2-yl)-6H,7H,8H,9H-cyclohexa[g]chromen-2-one

Database IDs

• PubChem SID: 164256624
• PubChem CID: 1758700

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.865403
• LogD (pH = 7.4): 5.865403
• Log P: 5.865403
• Molar Refractivity: 111.1481 cm^3
• Polarizability: 39.768215 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