3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid

C16H16ClNO4 — CID 893945

IUPAC3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CCC(=O)O
InChIInChI=1S/C16H16ClNO4/c17-12-3-1-11(2-4-12)14-7-5-13(6-8-15(19)20)18(14)10-9-16(21)22/h1-5,7H,6,8-10H2,(H,19,20)(H,21,22)
InChIKeyCEMNKMIIJIGMDQ-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.30
Rot. Bonds7

About 3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid

3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 893945) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is 3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
PubChem CID893945
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CCC(=O)O
InChIInChI=1S/C16H16ClNO4/c17-12-3-1-11(2-4-12)14-7-5-13(6-8-15(19)20)18(14)10-9-16(21)22/h1-5,7H,6,8-10H2,(H,19,20)(H,21,22)
InChIKeyCEMNKMIIJIGMDQ-UHFFFAOYSA-N
XLogP3.30
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid (CID 893945) is 3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CCC(=O)O.
What is the InChIKey of 3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is CEMNKMIIJIGMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c17-12-3-1-11(2-4-12)14-7-5-13(6-8-15(19)20)18(14)10-9-16(21)22/h1-5,7H,6,8-10H2,(H,19,20)(H,21,22).
What are the key properties of 3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid?
3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 321.76 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxyethyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 893945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).