4-(5-chloro-3-methyl-1-benzofuran-2-yl)-6,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 201583
• Molecular Formular: C20H15ClO3
• Molecular Mass: 338.7843
• Monoisotopic Mass: 338.07097202
• SMILES: c1(c2c3c(oc(=O)c2)c(cc(c3)C)C)c(c2c(o1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(C)c(o2)c1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C20H15ClO3/c1-10-6-11(2)19-15(7-10)16(9-18(22)24-19)20-12(3)14-8-13(21)4-5-17(14)23-20/h4-9H,1-3H3
• InChIKey: WSTHTRXVTPBMKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-3-methyl-1-benzofuran-2-yl)-6,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(5-chloro-3-methyl-1-benzofuran-2-yl)-6,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164257493
• PubChem CID: 908898

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4399915
• LogD (pH = 7.4): 5.4399915
• Log P: 5.4399915
• Molar Refractivity: 103.7483 cm^3
• Polarizability: 36.81648 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