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

• ChemBase ID: 201190
• Molecular Formular: C19H12Cl2O4
• Molecular Mass: 375.20218
• Monoisotopic Mass: 374.01126422
• SMILES: c1(c2c3c(oc(=O)c2)cc(cc3)OC)c(c2c(o1)c(cc(c2)Cl)Cl)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1oc2c(c1C)cc(cc2Cl)Cl
• InChI: InChI=1S/C19H12Cl2O4/c1-9-13-5-10(20)6-15(21)19(13)25-18(9)14-8-17(22)24-16-7-11(23-2)3-4-12(14)16/h3-8H,1-2H3
• InChIKey: FLGMMRSLJMXWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257100
• PubChem CID: 1523056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8595223
• LogD (pH = 7.4): 4.8595223
• Log P: 4.8595223
• Molar Refractivity: 104.9339 cm^3
• Polarizability: 37.72735 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds