2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid

C16H17NO4 — CID 71719380

IUPAC2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1ccc(CCC(=O)O)c(C(=O)O)c1
InChIInChI=1S/C16H17NO4/c1-10-3-4-11(2)17(10)13-7-5-12(6-8-15(18)19)14(9-13)16(20)21/h3-5,7,9H,6,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWFFXJJIFTLEPQI-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.81
Rot. Bonds5

About 2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid

2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 71719380) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID71719380
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1ccc(CCC(=O)O)c(C(=O)O)c1
InChIInChI=1S/C16H17NO4/c1-10-3-4-11(2)17(10)13-7-5-12(6-8-15(18)19)14(9-13)16(20)21/h3-5,7,9H,6,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWFFXJJIFTLEPQI-UHFFFAOYSA-N
XLogP2.81
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
5-(2,5-dimethylpyrrol-1-yl)-2-(4-methylphenyl)benzoic acid
CID 46227788
2-(3-carboxypropyl)-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid
CID 170585784
2-(2-carboxyethyl)-5-cyanobenzoic acid
CID 91883361
3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propanoic acid
CID 82134448
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
2,3-dibromo-4-(2-carboxyethyl)benzoic acid
CID 141168899
3-(6-methyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoic acid
CID 82525236
2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
CID 846101
3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid
CID 82525308
5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid
CID 117324857
1-(3-chloro-4-methylphenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82124199

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 71719380) is 2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1ccc(CCC(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is WFFXJJIFTLEPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-3-4-11(2)17(10)13-7-5-12(6-8-15(18)19)14(9-13)16(20)21/h3-5,7,9H,6,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethyl)-5-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 71719380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).