1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

C19H15Cl2NO2 — CID 69124480

IUPAC1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H15Cl2NO2/c1-11-9-15(19(23)24)12(2)22(11)18-6-4-3-5-14(18)16-10-13(20)7-8-17(16)21/h3-10H,1-2H3,(H,23,24)
InChIKeyMBVALNHGMLJONO-UHFFFAOYSA-N
MW360.24 g/mol
LogP5.77
Rot. Bonds3

About 1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 69124480) has the molecular formula C19H15Cl2NO2 and a molecular weight of 360.24 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID69124480
Molecular FormulaC19H15Cl2NO2
Molecular Weight360.24 g/mol
Exact Mass359.05
IUPAC Name1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H15Cl2NO2/c1-11-9-15(19(23)24)12(2)22(11)18-6-4-3-5-14(18)16-10-13(20)7-8-17(16)21/h3-10H,1-2H3,(H,23,24)
InChIKeyMBVALNHGMLJONO-UHFFFAOYSA-N
XLogP5.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.24
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic 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 1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 69124480) is 1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1ccccc1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is MBVALNHGMLJONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO2/c1-11-9-15(19(23)24)12(2)22(11)18-6-4-3-5-14(18)16-10-13(20)7-8-17(16)21/h3-10H,1-2H3,(H,23,24).
What are the key properties of 1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 360.24 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 69124480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).