1-[5-(3,4-dichlorophenyl)furan-2-yl]-6,7-dimethoxy-3,4-dihydroisoquinoline

• ChemBase ID: 198900
• Molecular Formular: C21H17Cl2NO3
• Molecular Mass: 402.27058
• Monoisotopic Mass: 401.05854877
• SMILES: c1(C2=NCCc3c2cc(c(c3)OC)OC)oc(cc1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: COc1cc2CCN=C(c2cc1OC)c1ccc(o1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C21H17Cl2NO3/c1-25-19-10-12-7-8-24-21(14(12)11-20(19)26-2)18-6-5-17(27-18)13-3-4-15(22)16(23)9-13/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: MRWNESHUWGQEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3,4-dichlorophenyl)furan-2-yl]-6,7-dimethoxy-3,4-dihydroisoquinoline
• IUPAC Traditional name: 1-[5-(3,4-dichlorophenyl)furan-2-yl]-6,7-dimethoxy-3,4-dihydroisoquinoline

Database IDs

• PubChem SID: 164254810
• PubChem CID: 1527239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2215357
• LogD (pH = 7.4): 5.2289495
• Log P: 5.229045
• Molar Refractivity: 106.8375 cm^3
• Polarizability: 41.962395 Å^3
• Polar Surface Area: 43.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds