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

• ChemBase ID: 182444
• Molecular Formular: C16H18Cl3NO3
• Molecular Mass: 378.67802
• Monoisotopic Mass: 377.03522648
• SMILES: C\1(=C\C(=O)C(Cl)(Cl)Cl)/c2c(cc(c(c2)OC)OC)CC(N1)(C)C
• Canonical SMILES: COc1cc2/C(=C/C(=O)C(Cl)(Cl)Cl)/NC(Cc2cc1OC)(C)C
• InChI: InChI=1S/C16H18Cl3NO3/c1-15(2)8-9-5-12(22-3)13(23-4)6-10(9)11(20-15)7-14(21)16(17,18)19/h5-7,20H,8H2,1-4H3/b11-7-
• InChIKey: NFIOIUFNQVQDMO-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloro-3-[(1Z)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]propan-2-one
• IUPAC Traditional name: 1,1,1-trichloro-3-[(1Z)-6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]propan-2-one

Database IDs

• PubChem SID: 164238354
• PubChem CID: 5572106

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6773674
• LogD (pH = 7.4): 3.6815963
• Log P: 3.6816504
• Molar Refractivity: 95.743 cm^3
• Polarizability: 35.94805 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds