3-(4-bromophenyl)-5-methyl-6-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 197026
• Molecular Formular: C21H17BrO3
• Molecular Mass: 397.26188
• Monoisotopic Mass: 396.0361064
• SMILES: c1(c(c(=O)oc2c1cc1c(coc1c2)c1ccc(cc1)Br)C(C)C)C
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c(c1C)C(C)C
• InChI: InChI=1S/C21H17BrO3/c1-11(2)20-12(3)15-8-16-17(13-4-6-14(22)7-5-13)10-24-18(16)9-19(15)25-21(20)23/h4-11H,1-3H3
• InChIKey: ZWLABPRZCUUTKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5-methyl-6-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(4-bromophenyl)-6-isopropyl-5-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164252936
• PubChem CID: 1750180

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7849936
• LogD (pH = 7.4): 5.7849936
• Log P: 5.7849936
• Molar Refractivity: 100.9374 cm^3
• Polarizability: 41.034233 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds