[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C20H17ClN2O5 — CID 7204316

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O5/c21-15-5-1-13(2-6-15)11-22-17(24)12-28-20(27)14-3-7-16(8-4-14)23-18(25)9-10-19(23)26/h1-8H,9-12H2,(H,22,24)
InChIKeyQCWIYPNCFIEWBJ-UHFFFAOYSA-N
MW400.82 g/mol
LogP2.47
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204316) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204316
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O5/c21-15-5-1-13(2-6-15)11-22-17(24)12-28-20(27)14-3-7-16(8-4-14)23-18(25)9-10-19(23)26/h1-8H,9-12H2,(H,22,24)
InChIKeyQCWIYPNCFIEWBJ-UHFFFAOYSA-N
XLogP2.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204282
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543557
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4801085
[2-(benzylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204712
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204321
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204437
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204329
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2428729
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204134
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204133
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 55394483

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204316) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is QCWIYPNCFIEWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c21-15-5-1-13(2-6-15)11-22-17(24)12-28-20(27)14-3-7-16(8-4-14)23-18(25)9-10-19(23)26/h1-8H,9-12H2,(H,22,24).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 400.82 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).