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

C23H24ClNO3 — CID 5158961

IUPAC3-[5-(4-chlorophenyl)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
SMILESCc1ccc(C)c(OCCn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H24ClNO3/c1-16-3-4-17(2)22(15-16)28-14-13-25-20(10-12-23(26)27)9-11-21(25)18-5-7-19(24)8-6-18/h3-9,11,15H,10,12-14H2,1-2H3,(H,26,27)
InChIKeyNJZHZCWUVLYBLR-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.52
Rot. Bonds8

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

3-[5-(4-chlorophenyl)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid (PubChem CID 5158961) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
PubChem CID5158961
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name3-[5-(4-chlorophenyl)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
SMILESCc1ccc(C)c(OCCn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H24ClNO3/c1-16-3-4-17(2)22(15-16)28-14-13-25-20(10-12-23(26)27)9-11-21(25)18-5-7-19(24)8-6-18/h3-9,11,15H,10,12-14H2,1-2H3,(H,26,27)
InChIKeyNJZHZCWUVLYBLR-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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Related Compounds

3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
CID 3888067
3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
CID 4204054
3-[5-(4-chlorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrol-2-yl]propanoic acid
CID 3637763
3-[1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 2231981
3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 894283
3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2233894
3-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid
CID 3936123
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
3-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 3936287
3-[1-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 894144
3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid
CID 3532047
1-[2-(2,5-dimethylphenoxy)ethyl]-2,5-dimethylpyrrole
CID 82085211

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid (CID 5158961) is 3-[5-(4-chlorophenyl)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid is Cc1ccc(C)c(OCCn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid?
The InChIKey is NJZHZCWUVLYBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-16-3-4-17(2)22(15-16)28-14-13-25-20(10-12-23(26)27)9-11-21(25)18-5-7-19(24)8-6-18/h3-9,11,15H,10,12-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[5-(4-chlorophenyl)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid?
3-[5-(4-chlorophenyl)-1-[2-(2,5-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-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 5158961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).