[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C24H25FN2O6 — CID 41399295

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc(OC)c1OC
InChIInChI=1S/C24H25FN2O6/c1-14-10-19(15(2)27(14)18-8-6-16(25)7-9-18)24(29)33-13-22(28)26-17-11-20(30-3)23(32-5)21(12-17)31-4/h6-12H,13H2,1-5H3,(H,26,28)
InChIKeyWWLILUICBKVRDA-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.05
Rot. Bonds8

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 41399295) has the molecular formula C24H25FN2O6 and a molecular weight of 456.47 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID41399295
Molecular FormulaC24H25FN2O6
Molecular Weight456.47 g/mol
Exact Mass456.17
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc(OC)c1OC
InChIInChI=1S/C24H25FN2O6/c1-14-10-19(15(2)27(14)18-8-6-16(25)7-9-18)24(29)33-13-22(28)26-17-11-20(30-3)23(32-5)21(12-17)31-4/h6-12H,13H2,1-5H3,(H,26,28)
InChIKeyWWLILUICBKVRDA-UHFFFAOYSA-N
XLogP4.05
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4854296
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2365840
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820715
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4031076
2-(2,3-dimethoxyphenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110656344
1-(4-chlorophenyl)-2,5-dimethyl-N-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxamide
CID 47065466
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 23960641
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7433762
ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 41399314
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate
CID 2487542
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584334
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 41399295) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is COc1cc(NC(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is WWLILUICBKVRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O6/c1-14-10-19(15(2)27(14)18-8-6-16(25)7-9-18)24(29)33-13-22(28)26-17-11-20(30-3)23(32-5)21(12-17)31-4/h6-12H,13H2,1-5H3,(H,26,28).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 41399295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).