5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid

C19H17NO2 — CID 46227793

IUPAC5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid
SMILESCc1ccc(C)n1-c1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C19H17NO2/c1-13-8-9-14(2)20(13)16-10-11-17(18(12-16)19(21)22)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,22)
InChIKeyAOSXCWNCDIBJQC-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.46
Rot. Bonds3

About 5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid

5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid (PubChem CID 46227793) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid
PubChem CID46227793
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid
SMILESCc1ccc(C)n1-c1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C19H17NO2/c1-13-8-9-14(2)20(13)16-10-11-17(18(12-16)19(21)22)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,22)
InChIKeyAOSXCWNCDIBJQC-UHFFFAOYSA-N
XLogP4.46
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid?
The IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid (CID 46227793) is 5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid.
What is the SMILES notation for 5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid?
The canonical SMILES for 5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid is Cc1ccc(C)n1-c1ccc(-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid?
The InChIKey is AOSXCWNCDIBJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-13-8-9-14(2)20(13)16-10-11-17(18(12-16)19(21)22)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,22).
What are the key properties of 5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid?
5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid has a molecular weight of 291.35 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrrol-1-yl)-2-phenylbenzoic acid is sourced from PubChem (CID 46227793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).