[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate

C26H19Cl3N2O3 — CID 23911689

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OC(C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C26H19Cl3N2O3/c1-14-23(17-10-6-7-11-21(17)30-24(14)16-8-4-3-5-9-16)26(33)34-15(2)25(32)31-22-13-19(28)18(27)12-20(22)29/h3-13,15H,1-2H3,(H,31,32)
InChIKeyGVYDKLQWYJZGHY-UHFFFAOYSA-N
MW513.81 g/mol
LogP7.35
Rot. Bonds5

About [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 23911689) has the molecular formula C26H19Cl3N2O3 and a molecular weight of 513.81 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID23911689
Molecular FormulaC26H19Cl3N2O3
Molecular Weight513.81 g/mol
Exact Mass512.05
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OC(C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C26H19Cl3N2O3/c1-14-23(17-10-6-7-11-21(17)30-24(14)16-8-4-3-5-9-16)26(33)34-15(2)25(32)31-22-13-19(28)18(27)12-20(22)29/h3-13,15H,1-2H3,(H,31,32)
InChIKeyGVYDKLQWYJZGHY-UHFFFAOYSA-N
XLogP7.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.81
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 3501692
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648331
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2395762
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739128
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847109
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847110
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-methylquinoline-4-carboxylate
CID 7351467
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744687
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449244
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 55426792
(2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 2420043
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7439217

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate (CID 23911689) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate is Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OC(C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is GVYDKLQWYJZGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N2O3/c1-14-23(17-10-6-7-11-21(17)30-24(14)16-8-4-3-5-9-16)26(33)34-15(2)25(32)31-22-13-19(28)18(27)12-20(22)29/h3-13,15H,1-2H3,(H,31,32).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 513.81 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 23911689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).