3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid

C15H17BrN2O2 — CID 84611260

IUPAC3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid
SMILESCc1cc(C)c(-c2nc(CCC(=O)O)[nH]c2Br)c(C)c1
InChIInChI=1S/C15H17BrN2O2/c1-8-6-9(2)13(10(3)7-8)14-15(16)18-11(17-14)4-5-12(19)20/h6-7H,4-5H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySPKZBLOPEODNBL-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.78
Rot. Bonds4

About 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid

3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid (PubChem CID 84611260) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid
PubChem CID84611260
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid
SMILESCc1cc(C)c(-c2nc(CCC(=O)O)[nH]c2Br)c(C)c1
InChIInChI=1S/C15H17BrN2O2/c1-8-6-9(2)13(10(3)7-8)14-15(16)18-11(17-14)4-5-12(19)20/h6-7H,4-5H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySPKZBLOPEODNBL-UHFFFAOYSA-N
XLogP3.78
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid (CID 84611260) is 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid is Cc1cc(C)c(-c2nc(CCC(=O)O)[nH]c2Br)c(C)c1.
What is the InChIKey of 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid?
The InChIKey is SPKZBLOPEODNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-8-6-9(2)13(10(3)7-8)14-15(16)18-11(17-14)4-5-12(19)20/h6-7H,4-5H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid?
3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid has a molecular weight of 337.22 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid is sourced from PubChem (CID 84611260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).