2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C20H23FN2O5 — CID 7278599

IUPAC2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)c1C
InChIInChI=1S/C20H23FN2O5/c1-4-27-20(26)18-12(2)17(13(3)23-18)19(25)28-11-16(24)22-10-9-14-5-7-15(21)8-6-14/h5-8,23H,4,9-11H2,1-3H3,(H,22,24)
InChIKeyHWWCGLAWJHNSSA-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.46
Rot. Bonds8

About 2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7278599) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7278599
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)c1C
InChIInChI=1S/C20H23FN2O5/c1-4-27-20(26)18-12(2)17(13(3)23-18)19(25)28-11-16(24)22-10-9-14-5-7-15(21)8-6-14/h5-8,23H,4,9-11H2,1-3H3,(H,22,24)
InChIKeyHWWCGLAWJHNSSA-UHFFFAOYSA-N
XLogP2.46
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634489
4-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4014912
2-O-[2-(4-butylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278544
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564
2-O-ethyl 4-O-[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3626992
2-O-[2-(4-butylphenyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278550
4-O-ethyl 2-O-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634348
4-O-ethyl 2-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46606219
4-O-[2-(2,6-diethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198728
4-O-[2-(4-chloroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278748
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7278599) is 2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is HWWCGLAWJHNSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5/c1-4-27-20(26)18-12(2)17(13(3)23-18)19(25)28-11-16(24)22-10-9-14-5-7-15(21)8-6-14/h5-8,23H,4,9-11H2,1-3H3,(H,22,24).
What are the key properties of 2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 390.41 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7278599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).