2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid

C22H20ClNO5 — CID 23650324

IUPAC2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid
SMILESCCOC(=O)c1c(C(=O)O)c(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C22H20ClNO5/c1-4-29-22(27)18-13(2)24(16-9-11-17(28-3)12-10-16)20(19(18)21(25)26)14-5-7-15(23)8-6-14/h5-12H,4H2,1-3H3,(H,25,26)
InChIKeyAYYMHUJUKSQRDR-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.99
Rot. Bonds6

About 2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid

2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid (PubChem CID 23650324) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid
PubChem CID23650324
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid
SMILESCCOC(=O)c1c(C(=O)O)c(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C22H20ClNO5/c1-4-29-22(27)18-13(2)24(16-9-11-17(28-3)12-10-16)20(19(18)21(25)26)14-5-7-15(23)8-6-14/h5-12H,4H2,1-3H3,(H,25,26)
InChIKeyAYYMHUJUKSQRDR-UHFFFAOYSA-N
XLogP4.99
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
ethyl 4-[(4-chlorophenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate
CID 2742836
ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate
CID 90839503
ethyl 4-amino-5-[3-amino-4-ethoxycarbonyl-1-(4-ethoxyphenyl)-5-methylpyrrol-2-yl]-1-(4-ethoxyphenyl)-2-methylpyrrole-3-carboxylate
CID 11813846
ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 24894342
ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122369282
ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 24894437
1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid
CID 173206138
ethyl 8-chloro-1-(4-methoxyphenyl)-4-phenylpyrido[3,2-b]indole-2-carboxylate
CID 132546435
ethyl 2,6-bis(4-chlorophenyl)-1-methyl-4-oxopyridine-3-carboxylate
CID 22159888
ethyl 1-(4-bromophenyl)-2-(4-chlorophenyl)-5-methylimidazole-4-carboxylate
CID 176912169

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid (CID 23650324) is 2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid is CCOC(=O)c1c(C(=O)O)c(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)c1C.
What is the InChIKey of 2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid?
The InChIKey is AYYMHUJUKSQRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-4-29-22(27)18-13(2)24(16-9-11-17(28-3)12-10-16)20(19(18)21(25)26)14-5-7-15(23)8-6-14/h5-12H,4H2,1-3H3,(H,25,26).
What are the key properties of 2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid?
2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid has a molecular weight of 413.86 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 23650324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).