3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid

C24H26ClNO3 — CID 3888067

IUPAC3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C)c(OCCn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C24H26ClNO3/c1-16-14-17(2)24(18(3)15-16)29-13-12-26-21(9-11-23(27)28)8-10-22(26)19-4-6-20(25)7-5-19/h4-8,10,14-15H,9,11-13H2,1-3H3,(H,27,28)
InChIKeyJOMWXRNCFPHCGD-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.83
Rot. Bonds8

About 3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid

3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid (PubChem CID 3888067) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
PubChem CID3888067
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C)c(OCCn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C24H26ClNO3/c1-16-14-17(2)24(18(3)15-16)29-13-12-26-21(9-11-23(27)28)8-10-22(26)19-4-6-20(25)7-5-19/h4-8,10,14-15H,9,11-13H2,1-3H3,(H,27,28)
InChIKeyJOMWXRNCFPHCGD-UHFFFAOYSA-N
XLogP5.83
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.83
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-(2,5-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
CID 5158961
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-[5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)pyrrol-2-yl]propanoic acid
CID 3936123
3-[1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2233894
3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 894283
3-[5-(4-chlorophenyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyrrol-2-yl]propanoic acid
CID 3532047
3-[1-(2-carboxyethyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
CID 894144
3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate
CID 4592176
3-[5-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrol-2-yl]propanoic acid
CID 954351
3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
CID 3949350

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid (CID 3888067) is 3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid is Cc1cc(C)c(OCCn2c(CCC(=O)O)ccc2-c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid?
The InChIKey is JOMWXRNCFPHCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-16-14-17(2)24(18(3)15-16)29-13-12-26-21(9-11-23(27)28)8-10-22(26)19-4-6-20(25)7-5-19/h4-8,10,14-15H,9,11-13H2,1-3H3,(H,27,28).
What are the key properties of 3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid?
3-[5-(4-chlorophenyl)-1-[2-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid has a molecular weight of 411.93 g/mol, XLogP of 5.83, 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-(2,4,6-trimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 3888067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).