1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid

C20H18ClNO4 — CID 10090633

IUPAC1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c(C)n2-c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C20H18ClNO4/c1-12-17(20(23)24)11-18(22(12)14-6-4-13(21)5-7-14)16-9-8-15(25-2)10-19(16)26-3/h4-11H,1-3H3,(H,23,24)
InChIKeyAYADKQNAOCKOOL-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.82
Rot. Bonds5

About 1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid

1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid (PubChem CID 10090633) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid
PubChem CID10090633
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c(C)n2-c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C20H18ClNO4/c1-12-17(20(23)24)11-18(22(12)14-6-4-13(21)5-7-14)16-9-8-15(25-2)10-19(16)26-3/h4-11H,1-3H3,(H,23,24)
InChIKeyAYADKQNAOCKOOL-UHFFFAOYSA-N
XLogP4.82
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-dichlorophenyl)-2-methyl-1-[4-(3,3,3-trifluoropropoxy)phenyl]pyrrole-3-carboxylic acid
CID 59671879
2-chloro-4-(2,4-dimethoxyphenyl)benzoic acid
CID 53227218
6-chloro-2-(2,4-dimethoxyphenyl)quinoline-4-carboxylic acid
CID 138811121
4-chloro-2-(4-methoxy-2-methylphenyl)benzoic acid
CID 53226268
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4273924
1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methylpyrrole-3-carboxamide
CID 69057259
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-(2-bromo-4-methoxyphenoxy)-5-chlorobenzoic acid
CID 104706931
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 3486624
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42785656
5-(2,4-dimethoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 82302598

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid (CID 10090633) is 1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid is COc1ccc(-c2cc(C(=O)O)c(C)n2-c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid?
The InChIKey is AYADKQNAOCKOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-12-17(20(23)24)11-18(22(12)14-6-4-13(21)5-7-14)16-9-8-15(25-2)10-19(16)26-3/h4-11H,1-3H3,(H,23,24).
What are the key properties of 1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid?
1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid has a molecular weight of 371.82 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 10090633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).