3-(4-bromophenyl)-5-(4-methoxyphenyl)-9-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 192475
• Molecular Formular: C25H17BrO4
• Molecular Mass: 461.30408
• Monoisotopic Mass: 460.03102102
• SMILES: c12c(c(c3c(c(co3)c3ccc(cc3)Br)c2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1c(coc1c2C)c1ccc(cc1)Br
• InChI: InChI=1S/C25H17BrO4/c1-14-24-21(22(13-29-24)16-3-7-17(26)8-4-16)11-20-19(12-23(27)30-25(14)20)15-5-9-18(28-2)10-6-15/h3-13H,1-2H3
• InChIKey: WGRKIKVMGHKBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5-(4-methoxyphenyl)-9-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(4-bromophenyl)-5-(4-methoxyphenyl)-9-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164248385
• PubChem CID: 1776620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.14741
• LogD (pH = 7.4): 6.14741
• Log P: 6.14741
• Molar Refractivity: 128.2058 cm^3
• Polarizability: 47.536026 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds