(E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine

C28H28ClF3N4O2 — CID 88587225

IUPAC(E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine
SMILESCc1ccc2c(n1)/C(=N/OCC(C)(C)CO/N=C(/c1ccccc1)c1ncc(C(F)(F)F)cc1Cl)CCC2
InChIInChI=1S/C28H28ClF3N4O2/c1-18-12-13-20-10-7-11-23(24(20)34-18)35-37-16-27(2,3)17-38-36-25(19-8-5-4-6-9-19)26-22(29)14-21(15-33-26)28(30,31)32/h4-6,8-9,12-15H,7,10-11,16-17H2,1-3H3/b35-23+,36-25-
InChIKeyXIRAVURGVOXEGL-RMVWMIPLSA-N
MW545.01 g/mol
LogP7.01
Rot. Bonds8

About (E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine

(E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine (PubChem CID 88587225) has the molecular formula C28H28ClF3N4O2 and a molecular weight of 545.01 g/mol. Its IUPAC name is (E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine.

Molecular Properties

Compound Name(E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine
PubChem CID88587225
Molecular FormulaC28H28ClF3N4O2
Molecular Weight545.01 g/mol
Exact Mass544.19
IUPAC Name(E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine
SMILESCc1ccc2c(n1)/C(=N/OCC(C)(C)CO/N=C(/c1ccccc1)c1ncc(C(F)(F)F)cc1Cl)CCC2
InChIInChI=1S/C28H28ClF3N4O2/c1-18-12-13-20-10-7-11-23(24(20)34-18)35-37-16-27(2,3)17-38-36-25(19-8-5-4-6-9-19)26-22(29)14-21(15-33-26)28(30,31)32/h4-6,8-9,12-15H,7,10-11,16-17H2,1-3H3/b35-23+,36-25-
InChIKeyXIRAVURGVOXEGL-RMVWMIPLSA-N
XLogP7.01
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
The IUPAC name of (E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine (CID 88587225) is (E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine.
What is the SMILES notation for (E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
The canonical SMILES for (E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine is Cc1ccc2c(n1)/C(=N/OCC(C)(C)CO/N=C(/c1ccccc1)c1ncc(C(F)(F)F)cc1Cl)CCC2.
What is the InChIKey of (E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
The InChIKey is XIRAVURGVOXEGL-RMVWMIPLSA-N. The full InChI is InChI=1S/C28H28ClF3N4O2/c1-18-12-13-20-10-7-11-23(24(20)34-18)35-37-16-27(2,3)17-38-36-25(19-8-5-4-6-9-19)26-22(29)14-21(15-33-26)28(30,31)32/h4-6,8-9,12-15H,7,10-11,16-17H2,1-3H3/b35-23+,36-25-.
What are the key properties of (E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine?
(E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine has a molecular weight of 545.01 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-phenylmethylidene]amino]oxy-2,2-dimethylpropoxy]-2-methyl-6,7-dihydro-5H-quinolin-8-imine is sourced from PubChem (CID 88587225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).