2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid

C20H17NO3 — CID 90154626

IUPAC2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cccc(C(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H17NO3/c1-13-11-12-14(2)21(13)17-10-6-9-16(18(17)20(23)24)19(22)15-7-4-3-5-8-15/h3-12H,1-2H3,(H,23,24)
InChIKeyNLKWYKZMMNHALN-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.02
Rot. Bonds4

About 2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid

2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 90154626) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID90154626
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cccc(C(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H17NO3/c1-13-11-12-14(2)21(13)17-10-6-9-16(18(17)20(23)24)19(22)15-7-4-3-5-8-15/h3-12H,1-2H3,(H,23,24)
InChIKeyNLKWYKZMMNHALN-UHFFFAOYSA-N
XLogP4.02
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 90154626) is 2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cccc(C(=O)c2ccccc2)c1C(=O)O.
What is the InChIKey of 2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is NLKWYKZMMNHALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-13-11-12-14(2)21(13)17-10-6-9-16(18(17)20(23)24)19(22)15-7-4-3-5-8-15/h3-12H,1-2H3,(H,23,24).
What are the key properties of 2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid?
2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 319.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-6-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 90154626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).