[2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate

C22H19ClN2O5 — CID 22778553

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
SMILESC=CCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccccc3Cl)cc2)C1=O
InChIInChI=1S/C22H19ClN2O5/c1-2-11-24-18-12-20(27)25(21(18)28)15-9-7-14(8-10-15)22(29)30-13-19(26)16-5-3-4-6-17(16)23/h2-10,18,24H,1,11-13H2
InChIKeyUVPAYJRIYQXNJI-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.79
Rot. Bonds8

About [2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate

[2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate (PubChem CID 22778553) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
PubChem CID22778553
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
SMILESC=CCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccccc3Cl)cc2)C1=O
InChIInChI=1S/C22H19ClN2O5/c1-2-11-24-18-12-20(27)25(21(18)28)15-9-7-14(8-10-15)22(29)30-13-19(26)16-5-3-4-6-17(16)23/h2-10,18,24H,1,11-13H2
InChIKeyUVPAYJRIYQXNJI-UHFFFAOYSA-N
XLogP2.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22775595
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099131
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22782771
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(2-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099532
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170117
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099850
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098216
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169583
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171988
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167225
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168459
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098314

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate (CID 22778553) is [2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate is C=CCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccccc3Cl)cc2)C1=O.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate?
The InChIKey is UVPAYJRIYQXNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5/c1-2-11-24-18-12-20(27)25(21(18)28)15-9-7-14(8-10-15)22(29)30-13-19(26)16-5-3-4-6-17(16)23/h2-10,18,24H,1,11-13H2.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate?
[2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate has a molecular weight of 426.86 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 22778553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).