[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate

C21H19ClN4O7 — CID 55310015

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
SMILESCCC1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C21H19ClN4O7/c1-2-21(13-6-4-3-5-7-13)19(29)25(20(30)24-21)11-18(28)33-12-17(27)23-15-9-8-14(22)10-16(15)26(31)32/h3-10H,2,11-12H2,1H3,(H,23,27)(H,24,30)
InChIKeyNMCWBFWVGGECMW-UHFFFAOYSA-N
MW474.86 g/mol
LogP2.59
Rot. Bonds8

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate (PubChem CID 55310015) has the molecular formula C21H19ClN4O7 and a molecular weight of 474.86 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
PubChem CID55310015
Molecular FormulaC21H19ClN4O7
Molecular Weight474.86 g/mol
Exact Mass474.09
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
SMILESCCC1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C21H19ClN4O7/c1-2-21(13-6-4-3-5-7-13)19(29)25(20(30)24-21)11-18(28)33-12-17(27)23-15-9-8-14(22)10-16(15)26(31)32/h3-10H,2,11-12H2,1H3,(H,23,27)(H,24,30)
InChIKeyNMCWBFWVGGECMW-UHFFFAOYSA-N
XLogP2.59
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.86
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55309951
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 55311252
N-(2-benzoyl-4-chlorophenyl)-2-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 41209043
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 25352322
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 27188099
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793359
2-(3-chlorophenoxy)ethyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55309988
N-(4-chlorophenyl)-2-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7179775
2-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2582755
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2487129
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4843748
N-(2,3-dimethyl-6-nitrophenyl)-2-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7179163

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate (CID 55310015) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate is CCC1(c2ccccc2)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate?
The InChIKey is NMCWBFWVGGECMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O7/c1-2-21(13-6-4-3-5-7-13)19(29)25(20(30)24-21)11-18(28)33-12-17(27)23-15-9-8-14(22)10-16(15)26(31)32/h3-10H,2,11-12H2,1H3,(H,23,27)(H,24,30).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate has a molecular weight of 474.86 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate is sourced from PubChem (CID 55310015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).