3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid

C24H19NO2 — CID 24835078

IUPAC3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H19NO2/c1-17-10-15-23(25(17)22-9-5-8-21(16-22)24(26)27)20-13-11-19(12-14-20)18-6-3-2-4-7-18/h2-16H,1H3,(H,26,27)
InChIKeyOTMGSPXROLQQBM-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.82
Rot. Bonds4

About 3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid

3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid (PubChem CID 24835078) has the molecular formula C24H19NO2 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid
PubChem CID24835078
Molecular FormulaC24H19NO2
Molecular Weight353.42 g/mol
Exact Mass353.14
IUPAC Name3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H19NO2/c1-17-10-15-23(25(17)22-9-5-8-21(16-22)24(26)27)20-13-11-19(12-14-20)18-6-3-2-4-7-18/h2-16H,1H3,(H,26,27)
InChIKeyOTMGSPXROLQQBM-UHFFFAOYSA-N
XLogP5.82
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.82
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-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid (CID 24835078) is 3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid is Cc1ccc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid?
The InChIKey is OTMGSPXROLQQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2/c1-17-10-15-23(25(17)22-9-5-8-21(16-22)24(26)27)20-13-11-19(12-14-20)18-6-3-2-4-7-18/h2-16H,1H3,(H,26,27).
What are the key properties of 3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid?
3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(4-phenylphenyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 24835078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).