3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid

C23H24ClNO3 — CID 4204054

IUPAC3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
SMILESCc1cccc(OCCn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H24ClNO3/c1-16-4-3-5-22(17(16)2)28-15-14-25-20(11-13-23(26)27)10-12-21(25)18-6-8-19(24)9-7-18/h3-10,12H,11,13-15H2,1-2H3,(H,26,27)
InChIKeyZSUNYDRRFSTLLF-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.52
Rot. Bonds8

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

3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid (PubChem CID 4204054) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
PubChem CID4204054
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
SMILESCc1cccc(OCCn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H24ClNO3/c1-16-4-3-5-22(17(16)2)28-15-14-25-20(11-13-23(26)27)10-12-21(25)18-6-8-19(24)9-7-18/h3-10,12H,11,13-15H2,1-2H3,(H,26,27)
InChIKeyZSUNYDRRFSTLLF-UHFFFAOYSA-N
XLogP5.52
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.52
H-Bond Donors ≤ 51
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-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid (CID 4204054) is 3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid is Cc1cccc(OCCn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid?
The InChIKey is ZSUNYDRRFSTLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-16-4-3-5-22(17(16)2)28-15-14-25-20(11-13-23(26)27)10-12-21(25)18-6-8-19(24)9-7-18/h3-10,12H,11,13-15H2,1-2H3,(H,26,27).
What are the key properties of 3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid?
3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid has a molecular weight of 397.90 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 4204054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).