3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid

C22H22ClNO5 — CID 146350288

IUPAC3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2c(OC)cccc2OC)[nH]c(C(=O)O)c1-c1ccc(OC)cc1Cl
InChIInChI=1S/C22H22ClNO5/c1-5-13-18(14-10-9-12(27-2)11-15(14)23)21(22(25)26)24-20(13)19-16(28-3)7-6-8-17(19)29-4/h6-11,24H,5H2,1-4H3,(H,25,26)
InChIKeyXEPAHKKMABMHDB-UHFFFAOYSA-N
MW415.87 g/mol
LogP5.29
Rot. Bonds7

About 3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid

3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350288) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid
PubChem CID146350288
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2c(OC)cccc2OC)[nH]c(C(=O)O)c1-c1ccc(OC)cc1Cl
InChIInChI=1S/C22H22ClNO5/c1-5-13-18(14-10-9-12(27-2)11-15(14)23)21(22(25)26)24-20(13)19-16(28-3)7-6-8-17(19)29-4/h6-11,24H,5H2,1-4H3,(H,25,26)
InChIKeyXEPAHKKMABMHDB-UHFFFAOYSA-N
XLogP5.29
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.87
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dichloro-2-(2-chloro-4-methoxyphenyl)benzene
CID 119018458
5-(2-chloro-4-methoxyphenyl)-4-ethyl-1,2-oxazole-3-carboxylic acid
CID 118514715
ethyl 3-(2-chloro-4-methoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylate
CID 155906970
3-(5-chloro-7-ethyl-1H-indol-4-yl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid;1-[3-(2-chloro-4-methoxyphenyl)-5-(1H-indol-4-yl)-4-propan-2-yl-1H-pyrrol-2-yl]ethanone;1-[4-ethyl-3,5-bis(1H-indol-4-yl)-1H-pyrrol-2-yl]ethenol;4-ethyl-3-(1-ethylindol-4-yl)-5-(1H-indol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 165040253
3-(2-chloro-6-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 104819089
[2-[2-ethyl-3-(2-ethyl-6-methoxyphenyl)-6-methoxyphenyl]-5-methoxyphenyl]methanol
CID 102085334
1-[3-(2-chloro-4-hydroxyphenyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrol-2-yl]ethanone;1-[3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrol-2-yl]ethanone;1-[3-(2-chloro-4-methoxyphenyl)-4-ethyl-5-[1-(2-hydroxyethyl)indol-4-yl]-1H-pyrrol-2-yl]ethanone;1-[3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-methyl-1H-pyrrol-2-yl]ethanone;1-[3-(2-chlorophenyl)-5-(1H-indol-4-yl)-4-propyl-1H-pyrrol-2-yl]ethanone;1-[3-(4-chloro-3-pyridinyl)-4-ethyl-5-(1H-indol-4-yl)-1H-pyrrol-2-yl]ethanone;4-ethyl-5-(1H-indol-4-yl)-3-(3-methylphenyl)-1H-pyrrole-2-carboxylic acid;1-[4-ethyl-5-(1H-indol-4-yl)-3-(4-methylphenyl)-1H-pyrrol-2-yl]ethanone;bis(4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid);1-[4-ethyl-5-(1H-indol-4-yl)-3-(2-phenylphenyl)-1H-pyrrol-2-yl]ethanone;1-[4-ethyl-5-(1-methylindol-4-yl)-3-phenyl-1H-pyrrol-2-yl]ethanone
CID 165033720
3-amino-5-(2,4-dimethoxyphenyl)-4-ethylthiophene-2-carboxylic acid
CID 83036757
6-(2,4-dimethoxyphenyl)-5-ethyl-4-hydroxy-3-methyl-1H-pyridin-2-one
CID 144545472
1,3,5-trichloro-2-(2-chloro-4-methoxyphenyl)benzene
CID 134628384
3-(2-chloro-4-ethoxyphenyl)-5-methoxybenzoic acid
CID 53228156
3-(2-chloro-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117386929

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid (CID 146350288) is 3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid is CCc1c(-c2c(OC)cccc2OC)[nH]c(C(=O)O)c1-c1ccc(OC)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is XEPAHKKMABMHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-5-13-18(14-10-9-12(27-2)11-15(14)23)21(22(25)26)24-20(13)19-16(28-3)7-6-8-17(19)29-4/h6-11,24H,5H2,1-4H3,(H,25,26).
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid?
3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 415.87 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).