potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane

C42H48Cl2F3KN2O3 — CID 160874801

IUPACpotassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane
SMILESC/C(=N\c1ccccc1C(F)(F)F)c1ccc(Cl)cc1.C1CCOC1.CC(C)(C)Oc1cc(-c2ccc(Cl)cc2)nc2ccccc12.CC(C)(C)[O-].[H][2H].[K+]
InChIInChI=1S/C19H18ClNO.C15H11ClF3N.C4H8O.C4H9O.K.H2/c1-19(2,3)22-18-12-17(13-8-10-14(20)11-9-13)21-16-7-5-4-6-15(16)18;1-10(11-6-8-12(16)9-7-11)20-14-5-3-2-4-13(14)15(17,18)19;1-2-4-5-3-1;1-4(2,3)5;;/h4-12H,1-3H3;2-9H,1H3;1-4H2;1-3H3;;1H/q;;;-1;+1;/b;20-10+;;;;/i;;;;;1+1
InChIKeySMGAWPTZMUEYSM-AYOOBAIASA-N
MW796.86 g/mol
LogP9.42
Rot. Bonds4

About potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane

potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane (PubChem CID 160874801) has the molecular formula C42H48Cl2F3KN2O3 and a molecular weight of 796.86 g/mol. Its IUPAC name is potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane.

Molecular Properties

Compound Namepotassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane
PubChem CID160874801
Molecular FormulaC42H48Cl2F3KN2O3
Molecular Weight796.86 g/mol
Exact Mass795.27
IUPAC Namepotassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane
SMILESC/C(=N\c1ccccc1C(F)(F)F)c1ccc(Cl)cc1.C1CCOC1.CC(C)(C)Oc1cc(-c2ccc(Cl)cc2)nc2ccccc12.CC(C)(C)[O-].[H][2H].[K+]
InChIInChI=1S/C19H18ClNO.C15H11ClF3N.C4H8O.C4H9O.K.H2/c1-19(2,3)22-18-12-17(13-8-10-14(20)11-9-13)21-16-7-5-4-6-15(16)18;1-10(11-6-8-12(16)9-7-11)20-14-5-3-2-4-13(14)15(17,18)19;1-2-4-5-3-1;1-4(2,3)5;;/h4-12H,1-3H3;2-9H,1H3;1-4H2;1-3H3;;1H/q;;;-1;+1;/b;20-10+;;;;/i;;;;;1+1
InChIKeySMGAWPTZMUEYSM-AYOOBAIASA-N
XLogP9.42
TPSA66.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.86
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane?
The IUPAC name of potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane (CID 160874801) is potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane.
What is the SMILES notation for potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane?
The canonical SMILES for potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane is C/C(=N\c1ccccc1C(F)(F)F)c1ccc(Cl)cc1.C1CCOC1.CC(C)(C)Oc1cc(-c2ccc(Cl)cc2)nc2ccccc12.CC(C)(C)[O-].[H][2H].[K+].
What is the InChIKey of potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane?
The InChIKey is SMGAWPTZMUEYSM-AYOOBAIASA-N. The full InChI is InChI=1S/C19H18ClNO.C15H11ClF3N.C4H8O.C4H9O.K.H2/c1-19(2,3)22-18-12-17(13-8-10-14(20)11-9-13)21-16-7-5-4-6-15(16)18;1-10(11-6-8-12(16)9-7-11)20-14-5-3-2-4-13(14)15(17,18)19;1-2-4-5-3-1;1-4(2,3)5;;/h4-12H,1-3H3;2-9H,1H3;1-4H2;1-3H3;;1H/q;;;-1;+1;/b;20-10+;;;;/i;;;;;1+1.
What are the key properties of potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane?
potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane has a molecular weight of 796.86 g/mol, XLogP of 9.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]quinoline;1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]ethanimine;deuterium monohydride;2-methylpropan-2-olate;oxolane is sourced from PubChem (CID 160874801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).