3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid

C21H19NO4 — CID 954343

IUPAC3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C21H19NO4/c1-14-5-7-15(8-6-14)19-11-9-17(10-12-20(23)24)22(19)18-4-2-3-16(13-18)21(25)26/h2-9,11,13H,10,12H2,1H3,(H,23,24)(H,25,26)
InChIKeyYBKYGBLZJWTBLO-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.17
Rot. Bonds6

About 3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid

3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid (PubChem CID 954343) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid
PubChem CID954343
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C21H19NO4/c1-14-5-7-15(8-6-14)19-11-9-17(10-12-20(23)24)22(19)18-4-2-3-16(13-18)21(25)26/h2-9,11,13H,10,12H2,1H3,(H,23,24)(H,25,26)
InChIKeyYBKYGBLZJWTBLO-UHFFFAOYSA-N
XLogP4.17
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid (CID 954343) is 3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid is Cc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid?
The InChIKey is YBKYGBLZJWTBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-14-5-7-15(8-6-14)19-11-9-17(10-12-20(23)24)22(19)18-4-2-3-16(13-18)21(25)26/h2-9,11,13H,10,12H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid?
3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 954343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).