2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid

C16H18ClNO2 — CID 3042746

IUPAC2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid
SMILESCc1cc(C(C)(C)C(=O)O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2/c1-10-9-14(16(3,4)15(19)20)11(2)18(10)13-7-5-12(17)6-8-13/h5-9H,1-4H3,(H,19,20)
InChIKeyOREORJPFEHVCDM-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.11
Rot. Bonds3

About 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid

2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid (PubChem CID 3042746) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid
PubChem CID3042746
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid
SMILESCc1cc(C(C)(C)C(=O)O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2/c1-10-9-14(16(3,4)15(19)20)11(2)18(10)13-7-5-12(17)6-8-13/h5-9H,1-4H3,(H,19,20)
InChIKeyOREORJPFEHVCDM-UHFFFAOYSA-N
XLogP4.11
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid (CID 3042746) is 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid is Cc1cc(C(C)(C)C(=O)O)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid?
The InChIKey is OREORJPFEHVCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-10-9-14(16(3,4)15(19)20)11(2)18(10)13-7-5-12(17)6-8-13/h5-9H,1-4H3,(H,19,20).
What are the key properties of 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid?
2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid has a molecular weight of 291.78 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 3042746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).