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

C19H19F2NO6 — CID 135841633

IUPACethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c(O)c(C(=O)c2ccc(F)cc2F)n1C
InChIInChI=1S/C19H19F2NO6/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
InChIKeyCSSGPWQYMXVKRC-UHFFFAOYSA-N
MW395.36 g/mol
LogP2.52
Rot. Bonds7

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

ethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate (PubChem CID 135841633) has the molecular formula C19H19F2NO6 and a molecular weight of 395.36 g/mol. Its IUPAC name is ethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate
PubChem CID135841633
Molecular FormulaC19H19F2NO6
Molecular Weight395.36 g/mol
Exact Mass395.12
IUPAC Nameethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c(O)c(C(=O)c2ccc(F)cc2F)n1C
InChIInChI=1S/C19H19F2NO6/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
InChIKeyCSSGPWQYMXVKRC-UHFFFAOYSA-N
XLogP2.52
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(2,4-dichlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate
CID 135841629
ethyl 2-(2-ethoxy-2-oxoethyl)-5-(5-fluoro-1-methylpyrrole-2-carbonyl)-1,4-dimethylpyrrole-3-carboxylate
CID 134836840
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 90643729
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954005
ethyl 4-(2,4-difluorophenyl)-2,4-dioxobutanoate
CID 603034
diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate
CID 143526061
5-(4-chlorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid
CID 13341685
2-(2-ethoxy-2-oxoethyl)-5-fluorobenzoic acid
CID 169448838
ethyl 2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 86662985
ethyl 2-(5-fluoro-1-methylbenzimidazol-2-yl)acetate
CID 79474236
(2-amino-6-ethoxyphenyl)-(2,4-difluorophenyl)methanone
CID 81413663

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate (CID 135841633) is ethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c(O)c(C(=O)c2ccc(F)cc2F)n1C.
What is the InChIKey of ethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate?
The InChIKey is CSSGPWQYMXVKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO6/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-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate?
ethyl 5-(2,4-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate has a molecular weight of 395.36 g/mol, XLogP of 2.52, 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-difluorobenzoyl)-2-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 135841633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).