4-(5-bromo-1-benzofuran-2-yl)-6-methyl-2H-chromen-2-one

• ChemBase ID: 209825
• Molecular Formular: C18H11BrO3
• Molecular Mass: 355.18214
• Monoisotopic Mass: 353.98915621
• SMILES: c1(c2c3c(oc(=O)c2)ccc(c3)C)oc2c(c1)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)cc(o2)c1cc(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C18H11BrO3/c1-10-2-4-16-13(6-10)14(9-18(20)22-16)17-8-11-7-12(19)3-5-15(11)21-17/h2-9H,1H3
• InChIKey: UNKWZCNLMBQUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-1-benzofuran-2-yl)-6-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-(5-bromo-1-benzofuran-2-yl)-6-methylchromen-2-one

Database IDs

• PubChem SID: 164265735
• PubChem CID: 1788381

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5778565
• LogD (pH = 7.4): 4.5778565
• Log P: 4.5778565
• Molar Refractivity: 96.4839 cm^3
• Polarizability: 34.118263 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds