ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate

C19H23FN2O5 — CID 134836840

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c(C)c(C(=O)c2ccc(F)n2C)n1C
InChIInChI=1S/C19H23FN2O5/c1-6-26-15(23)10-13-16(19(25)27-7-2)11(3)17(22(13)5)18(24)12-8-9-14(20)21(12)4/h8-9H,6-7,10H2,1-5H3
InChIKeyAGNYDFDWARTFBS-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.32
Rot. Bonds7

About ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate (PubChem CID 134836840) has the molecular formula C19H23FN2O5 and a molecular weight of 378.40 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate
PubChem CID134836840
Molecular FormulaC19H23FN2O5
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c(C)c(C(=O)c2ccc(F)n2C)n1C
InChIInChI=1S/C19H23FN2O5/c1-6-26-15(23)10-13-16(19(25)27-7-2)11(3)17(22(13)5)18(24)12-8-9-14(20)21(12)4/h8-9H,6-7,10H2,1-5H3
InChIKeyAGNYDFDWARTFBS-UHFFFAOYSA-N
XLogP2.32
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate
CID 135841633
5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid
CID 13341685
ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate
CID 135841629
diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate
CID 13424023
2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid
CID 70482371
ethyl 5-amino-1-methylpyrrole-2-carboxylate;hydrochloride
CID 131699646
ethyl 4,5-diethyl-1-methylpyrrole-2-carboxylate
CID 19374234
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 5-(4-fluoro-2-methylphenyl)-1-methylpyrrole-2-carboxylate
CID 91202281
ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate
CID 166074309
ethyl 5-cyano-1-methylpyrrole-2-carboxylate
CID 14042113
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate (CID 134836840) is ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c(C)c(C(=O)c2ccc(F)n2C)n1C.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate?
The InChIKey is AGNYDFDWARTFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5/c1-6-26-15(23)10-13-16(19(25)27-7-2)11(3)17(22(13)5)18(24)12-8-9-14(20)21(12)4/h8-9H,6-7,10H2,1-5H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 134836840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).