2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid

C16H19NO3 — CID 82134559

IUPAC2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1OC(C)C
InChIInChI=1S/C16H19NO3/c1-10(2)20-15-8-6-5-7-14(15)17-11(3)9-13(12(17)4)16(18)19/h5-10H,1-4H3,(H,18,19)
InChIKeyDDAGJSUAFJDKKO-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.58
Rot. Bonds4

About 2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid

2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid (PubChem CID 82134559) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid
PubChem CID82134559
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1OC(C)C
InChIInChI=1S/C16H19NO3/c1-10(2)20-15-8-6-5-7-14(15)17-11(3)9-13(12(17)4)16(18)19/h5-10H,1-4H3,(H,18,19)
InChIKeyDDAGJSUAFJDKKO-UHFFFAOYSA-N
XLogP3.58
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.58
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

2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid
CID 69124005
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrole-3-carboxylic acid
CID 79042723
1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123641
1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28968682
1-[2-(3,3-dimethylbut-1-enyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123883
1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
CID 123307506
1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 104847958
1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124480
2-fluoro-5-methyl-3-propan-2-yloxybenzoic acid
CID 164893503

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid (CID 82134559) is 2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1ccccc1OC(C)C.
What is the InChIKey of 2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid?
The InChIKey is DDAGJSUAFJDKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10(2)20-15-8-6-5-7-14(15)17-11(3)9-13(12(17)4)16(18)19/h5-10H,1-4H3,(H,18,19).
What are the key properties of 2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid?
2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 82134559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).