ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate

C21H19ClN2O4 — CID 1191571

IUPACethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C21H19ClN2O4/c1-2-28-21(27)15-8-10-16(11-9-15)23-18-17(22)19(25)24(20(18)26)13-12-14-6-4-3-5-7-14/h3-11,23H,2,12-13H2,1H3
InChIKeyKZVLSMLCZAAIQE-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.34
Rot. Bonds7

About ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate

ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate (PubChem CID 1191571) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate
PubChem CID1191571
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Nameethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C21H19ClN2O4/c1-2-28-21(27)15-8-10-16(11-9-15)23-18-17(22)19(25)24(20(18)26)13-12-14-6-4-3-5-7-14/h3-11,23H,2,12-13H2,1H3
InChIKeyKZVLSMLCZAAIQE-UHFFFAOYSA-N
XLogP3.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.34
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

3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione
CID 1194929
3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 734947
ethyl 4-[(2-chloro-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]benzoate
CID 155490441
3-chloro-1-(2-phenylethyl)-4-(2-phenylethylamino)pyrrole-2,5-dione
CID 2791448
ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4138871
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2-ethylphenyl)benzamide
CID 1194962
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide
CID 1178256
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1178263
ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate
CID 2781141
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide
CID 1194956
ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
CID 11989461

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate (CID 1191571) is ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate is CCOC(=O)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate?
The InChIKey is KZVLSMLCZAAIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-2-28-21(27)15-8-10-16(11-9-15)23-18-17(22)19(25)24(20(18)26)13-12-14-6-4-3-5-7-14/h3-11,23H,2,12-13H2,1H3.
What are the key properties of ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate?
ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate has a molecular weight of 398.85 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-chloro-2,5-dioxo-1-(2-phenylethyl)pyrrol-3-yl]amino]benzoate is sourced from PubChem (CID 1191571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).