2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid

C16H19ClN2O2 — CID 12822144

IUPAC2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid
SMILESCCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccccc1
InChIInChI=1S/C16H19ClN2O2/c1-2-3-9-14-18-16(17)13(10-15(20)21)19(14)11-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,20,21)
InChIKeyQEHNGXIFKHUKCG-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.55
Rot. Bonds7

About 2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid

2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid (PubChem CID 12822144) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid
PubChem CID12822144
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid
SMILESCCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccccc1
InChIInChI=1S/C16H19ClN2O2/c1-2-3-9-14-18-16(17)13(10-15(20)21)19(14)11-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,20,21)
InChIKeyQEHNGXIFKHUKCG-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid?
The IUPAC name of 2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid (CID 12822144) is 2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid is CCCCc1nc(Cl)c(CC(=O)O)n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid?
The InChIKey is QEHNGXIFKHUKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-2-3-9-14-18-16(17)13(10-15(20)21)19(14)11-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,20,21).
What are the key properties of 2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid?
2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid has a molecular weight of 306.79 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-butyl-5-chloroimidazol-4-yl)acetic acid is sourced from PubChem (CID 12822144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).