4-(5-bromo-3-methyl-1-benzofuran-2-yl)-6,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 201807
• Molecular Formular: C20H15BrO3
• Molecular Mass: 383.2353
• Monoisotopic Mass: 382.02045634
• SMILES: c1(c2c3c(oc(=O)c2)cc(c(c3)C)C)c(c2c(o1)ccc(c2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)c(C)c(o2)c1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C20H15BrO3/c1-10-6-15-16(9-19(22)23-18(15)7-11(10)2)20-12(3)14-8-13(21)4-5-17(14)24-20/h4-9H,1-3H3
• InChIKey: HTWDQPDFISZGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-3-methyl-1-benzofuran-2-yl)-6,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(5-bromo-3-methyl-1-benzofuran-2-yl)-6,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164257717
• PubChem CID: 1523057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6046996
• LogD (pH = 7.4): 5.6046996
• Log P: 5.6046996
• Molar Refractivity: 106.5663 cm^3
• Polarizability: 37.63477 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