1-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-3-(4-methoxyphenyl)propan-2-one

• ChemBase ID: 213156
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C\1(=C\C(=O)Cc2ccc(cc2)OC)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)/C=C/1\NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C21H23NO4/c1-24-17-6-4-14(5-7-17)10-16(23)12-19-18-13-21(26-3)20(25-2)11-15(18)8-9-22-19/h4-7,11-13,22H,8-10H2,1-3H3/b19-12-
• InChIKey: OLMVKINIEUPBIG-UNOMPAQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-3-(4-methoxyphenyl)propan-2-one
• IUPAC Traditional name: 1-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-3-(4-methoxyphenyl)propan-2-one

Database IDs

• PubChem SID: 164269066
• PubChem CID: 6236084

CALCULATED PROPERTIES

• Acid pKa: 15.6093445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.89859
• LogD (pH = 7.4): 2.9086492
• Log P: 2.908779
• Molar Refractivity: 102.3565 cm^3
• Polarizability: 38.75055 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds