[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate

C25H16Cl4N2O4 — CID 2353485

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)c(Cl)c3Cl)nc3ccccc23)cc1Cl
InChIInChI=1S/C25H16Cl4N2O4/c1-34-21-9-6-13(10-18(21)27)30-22(32)12-35-25(33)16-11-20(31-19-5-3-2-4-14(16)19)15-7-8-17(26)24(29)23(15)28/h2-11H,12H2,1H3,(H,30,32)
InChIKeyZICYTRNYGBDIIF-UHFFFAOYSA-N
MW550.23 g/mol
LogP7.32
Rot. Bonds6

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate (PubChem CID 2353485) has the molecular formula C25H16Cl4N2O4 and a molecular weight of 550.23 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
PubChem CID2353485
Molecular FormulaC25H16Cl4N2O4
Molecular Weight550.23 g/mol
Exact Mass547.99
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)c(Cl)c3Cl)nc3ccccc23)cc1Cl
InChIInChI=1S/C25H16Cl4N2O4/c1-34-21-9-6-13(10-18(21)27)30-22(32)12-35-25(33)16-11-20(31-19-5-3-2-4-14(16)19)15-7-8-17(26)24(29)23(15)28/h2-11H,12H2,1H3,(H,30,32)
InChIKeyZICYTRNYGBDIIF-UHFFFAOYSA-N
XLogP7.32
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.23
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(methylamino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 16529232
[2-(3-methoxyanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)quinoline-4-carboxylate
CID 17260937
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 2370691
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484633
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 4097494
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 8663404
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate
CID 23880378
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2354817
[2-(3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 35573461
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23913791
[2-(ethylamino)-2-oxoethyl] 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]benzoate
CID 2705826
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17261984

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate (CID 2353485) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate is COc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)c(Cl)c3Cl)nc3ccccc23)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
The InChIKey is ZICYTRNYGBDIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl4N2O4/c1-34-21-9-6-13(10-18(21)27)30-22(32)12-35-25(33)16-11-20(31-19-5-3-2-4-14(16)19)15-7-8-17(26)24(29)23(15)28/h2-11H,12H2,1H3,(H,30,32).
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate has a molecular weight of 550.23 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2,3,4-trichlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2353485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).