ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

C22H19FN2O4 — CID 7616228

IUPACethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)Nc2cccc(F)c2)c1-c1ccccc1
InChIInChI=1S/C22H19FN2O4/c1-3-29-22(28)17-13(2)24-19(18(17)14-8-5-4-6-9-14)20(26)21(27)25-16-11-7-10-15(23)12-16/h4-12,24H,3H2,1-2H3,(H,25,27)
InChIKeyZWGCHDGKMJHXHS-UHFFFAOYSA-N
MW394.40 g/mol
LogP4.13
Rot. Bonds6

About ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 7616228) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
PubChem CID7616228
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Nameethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)Nc2cccc(F)c2)c1-c1ccccc1
InChIInChI=1S/C22H19FN2O4/c1-3-29-22(28)17-13(2)24-19(18(17)14-8-5-4-6-9-14)20(26)21(27)25-16-11-7-10-15(23)12-16/h4-12,24H,3H2,1-2H3,(H,25,27)
InChIKeyZWGCHDGKMJHXHS-UHFFFAOYSA-N
XLogP4.13
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616372
diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 164523379
ethyl 5-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616195
ethyl 5-[2-(2,3-dimethylanilino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616491
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 7616471
ethyl 5-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616173
ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616451
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-(prop-2-enylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616433
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616316
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 30773676
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616465

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate (CID 7616228) is ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)Nc2cccc(F)c2)c1-c1ccccc1.
What is the InChIKey of ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZWGCHDGKMJHXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4/c1-3-29-22(28)17-13(2)24-19(18(17)14-8-5-4-6-9-14)20(26)21(27)25-16-11-7-10-15(23)12-16/h4-12,24H,3H2,1-2H3,(H,25,27).
What are the key properties of ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 394.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).