3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid

C20H17NO4 — CID 954366

IUPAC3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid
SMILESO=C(O)CCc1ccc(-c2ccccc2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C20H17NO4/c22-19(23)12-10-16-9-11-18(14-5-2-1-3-6-14)21(16)17-8-4-7-15(13-17)20(24)25/h1-9,11,13H,10,12H2,(H,22,23)(H,24,25)
InChIKeyVVNIDALQAIUGOU-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.86
Rot. Bonds6

About 3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid

3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid (PubChem CID 954366) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid
PubChem CID954366
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid
SMILESO=C(O)CCc1ccc(-c2ccccc2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C20H17NO4/c22-19(23)12-10-16-9-11-18(14-5-2-1-3-6-14)21(16)17-8-4-7-15(13-17)20(24)25/h1-9,11,13H,10,12H2,(H,22,23)(H,24,25)
InChIKeyVVNIDALQAIUGOU-UHFFFAOYSA-N
XLogP3.86
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.86
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-phenylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid (CID 954366) is 3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid is O=C(O)CCc1ccc(-c2ccccc2)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid?
The InChIKey is VVNIDALQAIUGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c22-19(23)12-10-16-9-11-18(14-5-2-1-3-6-14)21(16)17-8-4-7-15(13-17)20(24)25/h1-9,11,13H,10,12H2,(H,22,23)(H,24,25).
What are the key properties of 3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid?
3-[2-(2-carboxyethyl)-5-phenylpyrrol-1-yl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.86, 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-phenylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 954366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).