[2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H22N2O5 — CID 7191710

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1C
InChIInChI=1S/C23H22N2O5/c1-14-21(16(3)26)15(2)24-22(14)23(28)29-13-20(27)25-17-9-11-19(12-10-17)30-18-7-5-4-6-8-18/h4-12,24H,13H2,1-3H3,(H,25,27)
InChIKeyORHCSLFLTBBTFI-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.42
Rot. Bonds7

About [2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7191710) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7191710
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1C
InChIInChI=1S/C23H22N2O5/c1-14-21(16(3)26)15(2)24-22(14)23(28)29-13-20(27)25-17-9-11-19(12-10-17)30-18-7-5-4-6-8-18/h4-12,24H,13H2,1-3H3,(H,25,27)
InChIKeyORHCSLFLTBBTFI-UHFFFAOYSA-N
XLogP4.42
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191693
[2-(3-fluoroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597455
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2448936
2-O-ethyl 4-O-[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601285
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2448979
4-O-ethyl 2-O-[2-oxo-2-(2-phenoxyanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508581
[2-(2-cyanoanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597698
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579414
2-methoxyethyl 2,4-dimethyl-5-[(4-phenoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46488018
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597459
[2-(methylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120212
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7191710) is [2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1C.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ORHCSLFLTBBTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-14-21(16(3)26)15(2)24-22(14)23(28)29-13-20(27)25-17-9-11-19(12-10-17)30-18-7-5-4-6-8-18/h4-12,24H,13H2,1-3H3,(H,25,27).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7191710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).