5-(4-bromophenyl)-2,3-dimethoxy-5H,11H-indeno[1,2-c]isochromen-11-one

• ChemBase ID: 185401
• Molecular Formular: C24H17BrO4
• Molecular Mass: 449.29338
• Monoisotopic Mass: 448.03102102
• SMILES: C12=C(OC(c3c1cc(c(c3)OC)OC)c1ccc(cc1)Br)c1c(C2=O)cccc1
• Canonical SMILES: COc1cc2C(OC3=C(c2cc1OC)C(=O)c1c3cccc1)c1ccc(cc1)Br
• InChI: InChI=1S/C24H17BrO4/c1-27-19-11-17-18(12-20(19)28-2)23(13-7-9-14(25)10-8-13)29-24-16-6-4-3-5-15(16)22(26)21(17)24/h3-12,23H,1-2H3
• InChIKey: JXAHPKGSADSYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-2,3-dimethoxy-5H,11H-indeno[1,2-c]isochromen-11-one
• IUPAC Traditional name: 5-(4-bromophenyl)-2,3-dimethoxy-5H-indeno[1,2-c]isochromen-11-one

Database IDs

• PubChem SID: 164241311
• PubChem CID: 2865719

CALCULATED PROPERTIES

• Acid pKa: 14.75819
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9333253
• LogD (pH = 7.4): 4.9333253
• Log P: 4.9333253
• Molar Refractivity: 115.3012 cm^3
• Polarizability: 43.78265 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds