[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C21H20Cl2N2O4 — CID 46818787

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H20Cl2N2O4/c1-13(20(27)24-18-11-16(22)8-9-17(18)23)29-21(28)15-6-4-14(5-7-15)12-25-10-2-3-19(25)26/h4-9,11,13H,2-3,10,12H2,1H3,(H,24,27)
InChIKeyLCULYKAQKGRIHJ-UHFFFAOYSA-N
MW435.31 g/mol
LogP4.30
Rot. Bonds6

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 46818787) has the molecular formula C21H20Cl2N2O4 and a molecular weight of 435.31 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID46818787
Molecular FormulaC21H20Cl2N2O4
Molecular Weight435.31 g/mol
Exact Mass434.08
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H20Cl2N2O4/c1-13(20(27)24-18-11-16(22)8-9-17(18)23)29-21(28)15-6-4-14(5-7-15)12-25-10-2-3-19(25)26/h4-9,11,13H,2-3,10,12H2,1H3,(H,24,27)
InChIKeyLCULYKAQKGRIHJ-UHFFFAOYSA-N
XLogP4.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380391
[1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 46625675
N-(2,5-dichlorophenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 28633234
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 30811947
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55422772
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380243
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321316
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952863
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464654
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464655
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 45352576

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 46818787) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is CC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is LCULYKAQKGRIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4/c1-13(20(27)24-18-11-16(22)8-9-17(18)23)29-21(28)15-6-4-14(5-7-15)12-25-10-2-3-19(25)26/h4-9,11,13H,2-3,10,12H2,1H3,(H,24,27).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 435.31 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 46818787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).