ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H20F2N2O3 — CID 50803779

IUPACethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2cc(F)ccc2F)c1C
InChIInChI=1S/C18H20F2N2O3/c1-4-25-18(24)17-10(2)13(11(3)21-17)6-8-16(23)22-15-9-12(19)5-7-14(15)20/h5,7,9,21H,4,6,8H2,1-3H3,(H,22,23)
InChIKeyGOGYTZUQSLJOTR-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.66
Rot. Bonds6

About ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 50803779) has the molecular formula C18H20F2N2O3 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID50803779
Molecular FormulaC18H20F2N2O3
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Nameethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2cc(F)ccc2F)c1C
InChIInChI=1S/C18H20F2N2O3/c1-4-25-18(24)17-10(2)13(11(3)21-17)6-8-16(23)22-15-9-12(19)5-7-14(15)20/h5,7,9,21H,4,6,8H2,1-3H3,(H,22,23)
InChIKeyGOGYTZUQSLJOTR-UHFFFAOYSA-N
XLogP3.66
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4014912
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50803925
ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50804125
ethyl 3,5-dimethyl-4-[3-oxo-3-(2-phenylpropylamino)propyl]-1H-pyrrole-2-carboxylate
CID 50804186
ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate
CID 94082909
2-O-ethyl 4-O-[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3626992
N-(2,5-difluorophenyl)-3-hydroxypropanamide
CID 68503422
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
ethyl 4-[3-(4-fluorophenyl)propanoylamino]-3-methylbenzoate
CID 100648056
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914752
N-(2,5-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2711396
ethyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 27844298

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 50803779) is ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2cc(F)ccc2F)c1C.
What is the InChIKey of ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is GOGYTZUQSLJOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O3/c1-4-25-18(24)17-10(2)13(11(3)21-17)6-8-16(23)22-15-9-12(19)5-7-14(15)20/h5,7,9,21H,4,6,8H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 50803779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).