2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid

C22H21NO4 — CID 46227796

IUPAC2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1ccc(-c2ccc(CCC(=O)O)cc2)c(C(=O)O)c1
InChIInChI=1S/C22H21NO4/c1-14-3-4-15(2)23(14)18-10-11-19(20(13-18)22(26)27)17-8-5-16(6-9-17)7-12-21(24)25/h3-6,8-11,13H,7,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyXKLQFSYLYXOADT-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.48
Rot. Bonds6

About 2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid

2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 46227796) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID46227796
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1ccc(-c2ccc(CCC(=O)O)cc2)c(C(=O)O)c1
InChIInChI=1S/C22H21NO4/c1-14-3-4-15(2)23(14)18-10-11-19(20(13-18)22(26)27)17-8-5-16(6-9-17)7-12-21(24)25/h3-6,8-11,13H,7,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyXKLQFSYLYXOADT-UHFFFAOYSA-N
XLogP4.48
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 46227796) is 2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1ccc(-c2ccc(CCC(=O)O)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is XKLQFSYLYXOADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-3-4-15(2)23(14)18-10-11-19(20(13-18)22(26)27)17-8-5-16(6-9-17)7-12-21(24)25/h3-6,8-11,13H,7,12H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 363.41 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxyethyl)phenyl]-5-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 46227796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).