[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate

C25H16Cl4N2O3 — CID 2370691

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H16Cl4N2O3/c26-15-7-5-14(6-8-15)12-30-22(32)13-34-25(33)18-11-21(31-20-4-2-1-3-16(18)20)17-9-10-19(27)24(29)23(17)28/h1-11H,12-13H2,(H,30,32)
InChIKeyATHCZPQVGCWLPZ-UHFFFAOYSA-N
MW534.23 g/mol
LogP6.99
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate (PubChem CID 2370691) has the molecular formula C25H16Cl4N2O3 and a molecular weight of 534.23 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
PubChem CID2370691
Molecular FormulaC25H16Cl4N2O3
Molecular Weight534.23 g/mol
Exact Mass531.99
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H16Cl4N2O3/c26-15-7-5-14(6-8-15)12-30-22(32)13-34-25(33)18-11-21(31-20-4-2-1-3-16(18)20)17-9-10-19(27)24(29)23(17)28/h1-11H,12-13H2,(H,30,32)
InChIKeyATHCZPQVGCWLPZ-UHFFFAOYSA-N
XLogP6.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.23
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 16529232
[2-(benzylamino)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 2335666
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23993753
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 4658233
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 2353485
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009331
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 8663404
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009259
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 9081679
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 23880378
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2098297

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate (CID 2370691) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
The InChIKey is ATHCZPQVGCWLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl4N2O3/c26-15-7-5-14(6-8-15)12-30-22(32)13-34-25(33)18-11-21(31-20-4-2-1-3-16(18)20)17-9-10-19(27)24(29)23(17)28/h1-11H,12-13H2,(H,30,32).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate has a molecular weight of 534.23 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2370691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).