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

• ChemBase ID: 200546
• Molecular Formular: C21H17Cl2NO3
• Molecular Mass: 402.27058
• Monoisotopic Mass: 401.05854877
• SMILES: c1(C2=NCCc3c2cc(c(c3)OC)OC)oc(c2c(ccc(c2)Cl)Cl)cc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN=C2c1ccc(o1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C21H17Cl2NO3/c1-25-19-9-12-7-8-24-21(14(12)11-20(19)26-2)18-6-5-17(27-18)15-10-13(22)3-4-16(15)23/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: LPMYLFIYAGPCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256456
• PubChem CID: 1304874

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.221365
• LogD (pH = 7.4): 5.228947
• Log P: 5.229045
• Molar Refractivity: 106.8375 cm^3
• Polarizability: 41.94274 Å^3
• Polar Surface Area: 43.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds