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

• ChemBase ID: 200554
• Molecular Formular: C21H18ClNO3
• Molecular Mass: 367.82552
• Monoisotopic Mass: 367.09752112
• SMILES: c1(C2=NCCc3c2cc(c(c3)OC)OC)oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN=C2c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C21H18ClNO3/c1-24-19-11-13-9-10-23-21(15(13)12-20(19)25-2)18-8-7-17(26-18)14-5-3-4-6-16(14)22/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: ZZYSJYAANFFYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256464
• PubChem CID: 1527237

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6078405
• LogD (pH = 7.4): 4.6247797
• Log P: 4.625
• Molar Refractivity: 102.0327 cm^3
• Polarizability: 40.0734 Å^3
• Polar Surface Area: 43.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds