ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate

C19H19Cl2NO6 — CID 135841629

IUPACethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c(O)c(C(=O)c2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C19H19Cl2NO6/c1-4-27-14(23)9-13-15(19(26)28-5-2)18(25)16(22(13)3)17(24)11-7-6-10(20)8-12(11)21/h6-8,25H,4-5,9H2,1-3H3
InChIKeyLZCWPQNBBOSRDI-UHFFFAOYSA-N
MW428.27 g/mol
LogP3.55
Rot. Bonds7

About ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate

ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate (PubChem CID 135841629) has the molecular formula C19H19Cl2NO6 and a molecular weight of 428.27 g/mol. Its IUPAC name is ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate
PubChem CID135841629
Molecular FormulaC19H19Cl2NO6
Molecular Weight428.27 g/mol
Exact Mass427.06
IUPAC Nameethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c(O)c(C(=O)c2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C19H19Cl2NO6/c1-4-27-14(23)9-13-15(19(26)28-5-2)18(25)16(22(13)3)17(24)11-7-6-10(20)8-12(11)21/h6-8,25H,4-5,9H2,1-3H3
InChIKeyLZCWPQNBBOSRDI-UHFFFAOYSA-N
XLogP3.55
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
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 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate
CID 134836840
ethyl 2-(2,4-dichlorobenzoyl)-4-hydroxy-1-benzofuran-3-carboxylate
CID 68515836
ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43801775
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2,4,6-trichlorobenzoate
CID 91733956
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
CID 12912156
ethyl 7-chloro-4-hydroxy-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 54725308
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate (CID 135841629) is ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c(O)c(C(=O)c2ccc(Cl)cc2Cl)n1C.
What is the InChIKey of ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate?
The InChIKey is LZCWPQNBBOSRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO6/c1-4-27-14(23)9-13-15(19(26)28-5-2)18(25)16(22(13)3)17(24)11-7-6-10(20)8-12(11)21/h6-8,25H,4-5,9H2,1-3H3.
What are the key properties of ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate?
ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate has a molecular weight of 428.27 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 135841629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).