4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid

C16H20N2O2 — CID 82514538

IUPAC4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid
SMILESCc1nc(C)n(-c2ccc(CCCC(=O)O)cc2)c1C
InChIInChI=1S/C16H20N2O2/c1-11-12(2)18(13(3)17-11)15-9-7-14(8-10-15)5-4-6-16(19)20/h7-10H,4-6H2,1-3H3,(H,19,20)
InChIKeyBSZYKBQCCWUXBR-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.20
Rot. Bonds5

About 4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid

4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid (PubChem CID 82514538) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid
PubChem CID82514538
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid
SMILESCc1nc(C)n(-c2ccc(CCCC(=O)O)cc2)c1C
InChIInChI=1S/C16H20N2O2/c1-11-12(2)18(13(3)17-11)15-9-7-14(8-10-15)5-4-6-16(19)20/h7-10H,4-6H2,1-3H3,(H,19,20)
InChIKeyBSZYKBQCCWUXBR-UHFFFAOYSA-N
XLogP3.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid?
The IUPAC name of 4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid (CID 82514538) is 4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid is Cc1nc(C)n(-c2ccc(CCCC(=O)O)cc2)c1C.
What is the InChIKey of 4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid?
The InChIKey is BSZYKBQCCWUXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-12(2)18(13(3)17-11)15-9-7-14(8-10-15)5-4-6-16(19)20/h7-10H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid?
4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid has a molecular weight of 272.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4,5-trimethylimidazol-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 82514538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).