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

C22H19FN2O5 — CID 22775595

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
SMILESC=CCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C22H19FN2O5/c1-2-11-24-18-12-20(27)25(21(18)28)17-9-5-15(6-10-17)22(29)30-13-19(26)14-3-7-16(23)8-4-14/h2-10,18,24H,1,11-13H2
InChIKeyVIHSVJGARLYHKB-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.27
Rot. Bonds8

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

[2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate (PubChem CID 22775595) has the molecular formula C22H19FN2O5 and a molecular weight of 410.40 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
PubChem CID22775595
Molecular FormulaC22H19FN2O5
Molecular Weight410.40 g/mol
Exact Mass410.13
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
SMILESC=CCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C22H19FN2O5/c1-2-11-24-18-12-20(27)25(21(18)28)17-9-5-15(6-10-17)22(29)30-13-19(26)14-3-7-16(23)8-4-14/h2-10,18,24H,1,11-13H2
InChIKeyVIHSVJGARLYHKB-UHFFFAOYSA-N
XLogP2.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.27
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-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22782771
[2-(2-chlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22778553
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[(2-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099532
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23096155
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[(4-methylphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168459
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(2-methylbutylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23094998
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1213834
[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 23095789
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101424
phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782224
[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(2-morpholin-4-ylethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097797
phenacyl 4-[2,5-dioxo-3-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21168678

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate (CID 22775595) is [2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate is C=CCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(F)cc3)cc2)C1=O.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate?
The InChIKey is VIHSVJGARLYHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5/c1-2-11-24-18-12-20(27)25(21(18)28)17-9-5-15(6-10-17)22(29)30-13-19(26)14-3-7-16(23)8-4-14/h2-10,18,24H,1,11-13H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate has a molecular weight of 410.40 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 22775595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).