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

C21H19ClN2O4 — CID 4547502

IUPACethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(Cl)=C(NC(C)c3ccccc3)C2=O)c1
InChIInChI=1S/C21H19ClN2O4/c1-3-28-21(27)15-10-7-11-16(12-15)24-19(25)17(22)18(20(24)26)23-13(2)14-8-5-4-6-9-14/h4-13,23H,3H2,1-2H3
InChIKeyNGWXRFCTYDLMJC-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.54
Rot. Bonds6

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

ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate (PubChem CID 4547502) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
PubChem CID4547502
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Nameethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(Cl)=C(NC(C)c3ccccc3)C2=O)c1
InChIInChI=1S/C21H19ClN2O4/c1-3-28-21(27)15-10-7-11-16(12-15)24-19(25)17(22)18(20(24)26)23-13(2)14-8-5-4-6-9-14/h4-13,23H,3H2,1-2H3
InChIKeyNGWXRFCTYDLMJC-UHFFFAOYSA-N
XLogP3.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.54
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

propan-2-yl 3-[3-chloro-2,5-dioxo-4-[3-(1-phenylethylcarbamoyl)anilino]pyrrol-1-yl]benzoate
CID 3385249
ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 1185278
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2600062
propan-2-yl 2-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate
CID 4547499
ethyl 2-[[2-[4-[[4-chloro-1-(3-methoxycarbonylphenyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]amino]benzoate
CID 1408425
4-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(1-phenylethyl)benzamide
CID 5071532
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
3-chloro-1-(4-iodo-2-methylphenyl)-4-(1-phenylethylamino)pyrrole-2,5-dione
CID 4547339
ethyl 6-oxo-1-phenyl-4-[[(1S)-1-phenylethyl]amino]pyridazine-3-carboxylate
CID 27646514
ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate
CID 70200665
ethyl 3-[(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]benzoate
CID 139837900
ethyl 3-(benzhydrylamino)benzoate
CID 172748353

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate (CID 4547502) is ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(Cl)=C(NC(C)c3ccccc3)C2=O)c1.
What is the InChIKey of ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate?
The InChIKey is NGWXRFCTYDLMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-3-28-21(27)15-10-7-11-16(12-15)24-19(25)17(22)18(20(24)26)23-13(2)14-8-5-4-6-9-14/h4-13,23H,3H2,1-2H3.
What are the key properties of ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate?
ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate has a molecular weight of 398.85 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-2,5-dioxo-4-(1-phenylethylamino)pyrrol-1-yl]benzoate is sourced from PubChem (CID 4547502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).