2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid

C17H21NO2 — CID 82363990

IUPAC2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1cc(C)cc1-c1ccc(C)c(C)c1
InChIInChI=1S/C17H21NO2/c1-5-15(17(19)20)18-10-11(2)8-16(18)14-7-6-12(3)13(4)9-14/h6-10,15H,5H2,1-4H3,(H,19,20)
InChIKeyHGVSYGVAPCQQPC-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.12
Rot. Bonds4

About 2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid

2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid (PubChem CID 82363990) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid
PubChem CID82363990
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1cc(C)cc1-c1ccc(C)c(C)c1
InChIInChI=1S/C17H21NO2/c1-5-15(17(19)20)18-10-11(2)8-16(18)14-7-6-12(3)13(4)9-14/h6-10,15H,5H2,1-4H3,(H,19,20)
InChIKeyHGVSYGVAPCQQPC-UHFFFAOYSA-N
XLogP4.12
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid (CID 82363990) is 2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid is CCC(C(=O)O)n1cc(C)cc1-c1ccc(C)c(C)c1.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid?
The InChIKey is HGVSYGVAPCQQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-5-15(17(19)20)18-10-11(2)8-16(18)14-7-6-12(3)13(4)9-14/h6-10,15H,5H2,1-4H3,(H,19,20).
What are the key properties of 2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid?
2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)-4-methylpyrrol-1-yl]butanoic acid is sourced from PubChem (CID 82363990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).