3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

C22H23NO2 — CID 3643938

IUPAC3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(C)c2C)cc1
InChIInChI=1S/C22H23NO2/c1-15-7-9-18(10-8-15)21-13-11-19(12-14-22(24)25)23(21)20-6-4-5-16(2)17(20)3/h4-11,13H,12,14H2,1-3H3,(H,24,25)
InChIKeyURKAHCOPFWIFHT-UHFFFAOYSA-N
MW333.43 g/mol
LogP5.09
Rot. Bonds5

About 3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 3643938) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID3643938
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(C)c2C)cc1
InChIInChI=1S/C22H23NO2/c1-15-7-9-18(10-8-15)21-13-11-19(12-14-22(24)25)23(21)20-6-4-5-16(2)17(20)3/h4-11,13H,12,14H2,1-3H3,(H,24,25)
InChIKeyURKAHCOPFWIFHT-UHFFFAOYSA-N
XLogP5.09
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 3643938) is 3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is Cc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(C)c2C)cc1.
What is the InChIKey of 3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is URKAHCOPFWIFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-15-7-9-18(10-8-15)21-13-11-19(12-14-22(24)25)23(21)20-6-4-5-16(2)17(20)3/h4-11,13H,12,14H2,1-3H3,(H,24,25).
What are the key properties of 3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 333.43 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dimethylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 3643938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).