5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid

C18H18ClNO5 — CID 13341685

IUPAC5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCCOC(=O)Cc1c(C(=O)O)c(C)c(C(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C18H18ClNO5/c1-4-25-14(21)9-13-15(18(23)24)10(2)16(20(13)3)17(22)11-5-7-12(19)8-6-11/h5-8H,4,9H2,1-3H3,(H,23,24)
InChIKeyXIUGDICADCHKIA-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.02
Rot. Bonds6

About 5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid

5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 13341685) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid
PubChem CID13341685
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCCOC(=O)Cc1c(C(=O)O)c(C)c(C(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C18H18ClNO5/c1-4-25-14(21)9-13-15(18(23)24)10(2)16(20(13)3)17(22)11-5-7-12(19)8-6-11/h5-8H,4,9H2,1-3H3,(H,23,24)
InChIKeyXIUGDICADCHKIA-UHFFFAOYSA-N
XLogP3.02
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(carboxymethyl)-5-(4-chlorobenzoyl)-1-methylpyrrole-3-carboxylic acid
CID 21411959
2-(1-carboxypropyl)-5-(4-chlorobenzoyl)-1,4-dimethylpyrrole-3-carboxylic acid
CID 67639817
ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate
CID 134836840
1-butyl-5-(4-chlorobenzoyl)-2,4-dimethylpyrrole-3-carboxylic acid
CID 70492937
ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate
CID 135841629
12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid
CID 13325932
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
methyl 5-(4-chlorobenzoyl)-2-[[4-(methanesulfonamido)phenyl]methyl]-1,4-dimethylpyrrole-3-carboxylate
CID 67574209
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
CID 67900085
ethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate
CID 135841633
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
2-[3-ethoxycarbonyl-5-(4-fluorobenzoyl)-1,4-dimethylpyrrol-2-yl]butanoic acid
CID 70482371

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid (CID 13341685) is 5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid is CCOC(=O)Cc1c(C(=O)O)c(C)c(C(=O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of 5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid?
The InChIKey is XIUGDICADCHKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-4-25-14(21)9-13-15(18(23)24)10(2)16(20(13)3)17(22)11-5-7-12(19)8-6-11/h5-8H,4,9H2,1-3H3,(H,23,24).
What are the key properties of 5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid?
5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 363.80 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 13341685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).