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

C21H21NO3 — CID 69124488

IUPAC1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCOc1cccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)c1
InChIInChI=1S/C21H21NO3/c1-4-25-17-9-7-8-16(13-17)18-10-5-6-11-20(18)22-14(2)12-19(15(22)3)21(23)24/h5-13H,4H2,1-3H3,(H,23,24)
InChIKeyRUDRHPSWYIUMKG-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.86
Rot. Bonds5

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

1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 69124488) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID69124488
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCOc1cccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)c1
InChIInChI=1S/C21H21NO3/c1-4-25-17-9-7-8-16(13-17)18-10-5-6-11-20(18)22-14(2)12-19(15(22)3)21(23)24/h5-13H,4H2,1-3H3,(H,23,24)
InChIKeyRUDRHPSWYIUMKG-UHFFFAOYSA-N
XLogP4.86
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(3-ethoxyphenyl)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-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 69124488) is 1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is CCOc1cccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)c1.
What is the InChIKey of 1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is RUDRHPSWYIUMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-4-25-17-9-7-8-16(13-17)18-10-5-6-11-20(18)22-14(2)12-19(15(22)3)21(23)24/h5-13H,4H2,1-3H3,(H,23,24).
What are the key properties of 1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 69124488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).