3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid

C23H25NO2 — CID 3644268

IUPAC3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C23H25NO2/c1-16(2)18-8-10-20(11-9-18)24-21(13-15-23(25)26)12-14-22(24)19-6-4-17(3)5-7-19/h4-12,14,16H,13,15H2,1-3H3,(H,25,26)
InChIKeyXNLOGBXGYLIMHX-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.59
Rot. Bonds6

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

3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 3644268) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID3644268
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C23H25NO2/c1-16(2)18-8-10-20(11-9-18)24-21(13-15-23(25)26)12-14-22(24)19-6-4-17(3)5-7-19/h4-12,14,16H,13,15H2,1-3H3,(H,25,26)
InChIKeyXNLOGBXGYLIMHX-UHFFFAOYSA-N
XLogP5.59
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.59
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-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid (CID 3644268) is 3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid is Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is XNLOGBXGYLIMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-16(2)18-8-10-20(11-9-18)24-21(13-15-23(25)26)12-14-22(24)19-6-4-17(3)5-7-19/h4-12,14,16H,13,15H2,1-3H3,(H,25,26).
What are the key properties of 3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 347.46 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 3644268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).