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

• ChemBase ID: 213517
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: C\1(=C\C(=O)Cc2c(cc(cc2)OC)OC)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)/C=C/1\NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C22H25NO5/c1-25-17-6-5-15(20(12-17)26-2)9-16(24)11-19-18-13-22(28-4)21(27-3)10-14(18)7-8-23-19/h5-6,10-13,23H,7-9H2,1-4H3/b19-11-
• InChIKey: DABXKNHWCYNMRW-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269427
• PubChem CID: 6236201

CALCULATED PROPERTIES

• Acid pKa: 14.906564
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7409406
• LogD (pH = 7.4): 2.7509782
• Log P: 2.7511077
• Molar Refractivity: 108.8197 cm^3
• Polarizability: 41.27289 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds