1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

C20H19NO3 — CID 69123641

IUPAC1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)cc1
InChIInChI=1S/C20H19NO3/c1-13-12-18(20(22)23)14(2)21(13)19-7-5-4-6-17(19)15-8-10-16(24-3)11-9-15/h4-12H,1-3H3,(H,22,23)
InChIKeyIJVQWHRLQIAAAL-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.47
Rot. Bonds4

About 1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 69123641) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID69123641
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCOc1ccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)cc1
InChIInChI=1S/C20H19NO3/c1-13-12-18(20(22)23)14(2)21(13)19-7-5-4-6-17(19)15-8-10-16(24-3)11-9-15/h4-12H,1-3H3,(H,22,23)
InChIKeyIJVQWHRLQIAAAL-UHFFFAOYSA-N
XLogP4.47
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124488
1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123536
1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69230086
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124480
2-(1,3-dioxoisoindol-2-yl)-4-(4-methoxyphenyl)benzoic acid
CID 168518194
1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 141134013
1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123753
1-[2-(3-ethyl-5-methylsulfanylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69233702
2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid
CID 82134559
2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid
CID 69124005
2,5-dimethyl-1-[4-naphthalen-2-yl-2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 69123672

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 69123641) is 1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is COc1ccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is IJVQWHRLQIAAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-13-12-18(20(22)23)14(2)21(13)19-7-5-4-6-17(19)15-8-10-16(24-3)11-9-15/h4-12H,1-3H3,(H,22,23).
What are the key properties of 1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 69123641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).