4-(5,7-dichloro-3-methyl-1-benzofuran-2-yl)-7,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 199935
• Molecular Formular: C20H14Cl2O3
• Molecular Mass: 373.22936
• Monoisotopic Mass: 372.03199967
• SMILES: c1(c2c3c(oc(=O)c2)c(c(cc3)C)C)c(c2c(o1)c(cc(c2)Cl)Cl)C
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(C)c(o2)c1cc(=O)oc2c1ccc(c2C)C
• InChI: InChI=1S/C20H14Cl2O3/c1-9-4-5-13-15(8-17(23)24-18(13)10(9)2)19-11(3)14-6-12(21)7-16(22)20(14)25-19/h4-8H,1-3H3
• InChIKey: YYHJYOTWELGIDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,7-dichloro-3-methyl-1-benzofuran-2-yl)-7,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(5,7-dichloro-3-methyl-1-benzofuran-2-yl)-7,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164255845
• PubChem CID: 1756706

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0440364
• LogD (pH = 7.4): 6.0440364
• Log P: 6.0440364
• Molar Refractivity: 108.5531 cm^3
• Polarizability: 38.721146 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