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

• ChemBase ID: 198686
• Molecular Formular: C19H12Cl2O3
• Molecular Mass: 359.20278
• Monoisotopic Mass: 358.0163496
• SMILES: c1(c2c3c(oc(=O)c2)cc(cc3)C)c(c2c(o1)c(cc(c2)Cl)Cl)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2c1oc2c(c1C)cc(cc2Cl)Cl
• InChI: InChI=1S/C19H12Cl2O3/c1-9-3-4-12-14(8-17(22)23-16(12)5-9)18-10(2)13-6-11(20)7-15(21)19(13)24-18/h3-8H,1-2H3
• InChIKey: OFTRLNSKAXYRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254596
• PubChem CID: 1523063

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.530615
• LogD (pH = 7.4): 5.530615
• Log P: 5.530615
• Molar Refractivity: 103.5119 cm^3
• Polarizability: 36.95747 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