[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

C24H25ClN2O5 — CID 23094998

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCC(C)CNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C24H25ClN2O5/c1-3-15(2)13-26-20-12-22(29)27(23(20)30)19-10-6-17(7-11-19)24(31)32-14-21(28)16-4-8-18(25)9-5-16/h4-11,15,20,26H,3,12-14H2,1-2H3
InChIKeyMFXUZCQMJROTOS-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.65
Rot. Bonds9

About [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23094998) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23094998
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCC(C)CNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C24H25ClN2O5/c1-3-15(2)13-26-20-12-22(29)27(23(20)30)19-10-6-17(7-11-19)24(31)32-14-21(28)16-4-8-18(25)9-5-16/h4-11,15,20,26H,3,12-14H2,1-2H3
InChIKeyMFXUZCQMJROTOS-UHFFFAOYSA-N
XLogP3.65
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167498
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(2-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099532
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098318
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170123
[2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22775595
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167497
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168459
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101424
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099544
phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782224

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23094998) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is CCC(C)CNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is MFXUZCQMJROTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5/c1-3-15(2)13-26-20-12-22(29)27(23(20)30)19-10-6-17(7-11-19)24(31)32-14-21(28)16-4-8-18(25)9-5-16/h4-11,15,20,26H,3,12-14H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 456.93 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23094998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).