[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H17Cl3N2O4 — CID 124580328

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1Cl
InChIInChI=1S/C20H17Cl3N2O4/c1-11-2-4-14(8-15(11)22)25-9-12(6-19(25)27)20(28)29-10-18(26)24-17-5-3-13(21)7-16(17)23/h2-5,7-8,12H,6,9-10H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeyZGKAVBQJYYYGBJ-GFCCVEGCSA-N
MW455.73 g/mol
LogP4.49
Rot. Bonds5

About [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124580328) has the molecular formula C20H17Cl3N2O4 and a molecular weight of 455.73 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124580328
Molecular FormulaC20H17Cl3N2O4
Molecular Weight455.73 g/mol
Exact Mass454.03
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1Cl
InChIInChI=1S/C20H17Cl3N2O4/c1-11-2-4-14(8-15(11)22)25-9-12(6-19(25)27)20(28)29-10-18(26)24-17-5-3-13(21)7-16(17)23/h2-5,7-8,12H,6,9-10H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeyZGKAVBQJYYYGBJ-GFCCVEGCSA-N
XLogP4.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.73
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411254
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124548795
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067802
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411257
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411401
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263847
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 23908879
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312418
[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579195
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410884
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124577917

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124580328) is [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1Cl.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZGKAVBQJYYYGBJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17Cl3N2O4/c1-11-2-4-14(8-15(11)22)25-9-12(6-19(25)27)20(28)29-10-18(26)24-17-5-3-13(21)7-16(17)23/h2-5,7-8,12H,6,9-10H2,1H3,(H,24,26)/t12-/m1/s1.
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 455.73 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124580328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).