3-(4-bromophenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 192494
• Molecular Formular: C18H11BrO3
• Molecular Mass: 355.18214
• Monoisotopic Mass: 353.98915621
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)C)c2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(C)cc(=O)oc1c2
• InChI: InChI=1S/C18H11BrO3/c1-10-6-18(20)22-17-8-16-14(7-13(10)17)15(9-21-16)11-2-4-12(19)5-3-11/h2-9H,1H3
• InChIKey: YRQXEDCRZKZOHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164248404
• PubChem CID: 1325577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6578555
• LogD (pH = 7.4): 4.6578555
• Log P: 4.6578555
• Molar Refractivity: 87.4307 cm^3
• Polarizability: 35.517483 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