1-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinoline

• ChemBase ID: 194395
• Molecular Formular: C28H24FNO4
• Molecular Mass: 457.4928632
• Monoisotopic Mass: 457.16893647
• SMILES: c12c(c(cn1ccc1c2cc(c(c1)OC)OC)c1ccc(cc1)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1c(cn2c1c1cc(OC)c(cc1cc2)OC)c1ccc(cc1)F
• InChI: InChI=1S/C28H24FNO4/c1-31-23-10-7-19(14-24(23)32-2)27-22(17-5-8-20(29)9-6-17)16-30-12-11-18-13-25(33-3)26(34-4)15-21(18)28(27)30/h5-16H,1-4H3
• InChIKey: JRDZEAAAZOFBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinoline
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinoline

Database IDs

• PubChem SID: 164250305
• PubChem CID: 4256512

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.405704
• LogD (pH = 7.4): 5.405704
• Log P: 5.405704
• Molar Refractivity: 130.9325 cm^3
• Polarizability: 54.057243 Å^3
• Polar Surface Area: 41.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds