[(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate

C19H11Cl3N2O2 — CID 7825399

IUPAC[(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
SMILESC[C@H](C#N)OC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12
InChIInChI=1S/C19H11Cl3N2O2/c1-10(9-23)26-19(25)13-8-16(24-15-5-3-2-4-11(13)15)12-6-7-14(20)18(22)17(12)21/h2-8,10H,1H3/t10-/m1/s1
InChIKeyJGTNMYYIVMJJCA-SNVBAGLBSA-N
MW405.67 g/mol
LogP5.93
Rot. Bonds3

About [(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate

[(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate (PubChem CID 7825399) has the molecular formula C19H11Cl3N2O2 and a molecular weight of 405.67 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
PubChem CID7825399
Molecular FormulaC19H11Cl3N2O2
Molecular Weight405.67 g/mol
Exact Mass403.99
IUPAC Name[(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
SMILESC[C@H](C#N)OC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12
InChIInChI=1S/C19H11Cl3N2O2/c1-10(9-23)26-19(25)13-8-16(24-15-5-3-2-4-11(13)15)12-6-7-14(20)18(22)17(12)21/h2-8,10H,1H3/t10-/m1/s1
InChIKeyJGTNMYYIVMJJCA-SNVBAGLBSA-N
XLogP5.93
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-cyanoethyl] 2-phenylquinoline-4-carboxylate
CID 7782208
[2-(methylamino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 16529232
(1-amino-1-oxopropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 18076503
(1-oxo-1-phenylpropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 5182622
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 2370691
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2551522
benzhydryl 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126189047
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 2353485
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 7765896
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 7765895
benzhydryl 2-(3,4-dichlorophenyl)quinoline-4-carboxylate
CID 126189481
[(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126186565

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate (CID 7825399) is [(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate is C[C@H](C#N)OC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
The InChIKey is JGTNMYYIVMJJCA-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H11Cl3N2O2/c1-10(9-23)26-19(25)13-8-16(24-15-5-3-2-4-11(13)15)12-6-7-14(20)18(22)17(12)21/h2-8,10H,1H3/t10-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
[(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate has a molecular weight of 405.67 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 7825399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).