2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate

C23H28N2O3 — CID 139207911

IUPAC2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate
SMILESCC(C)(C)c1cc(C(C)(C)C)c2[nH+]c(-c3ccccc3OCC(=O)[O-])[nH]c2c1
InChIInChI=1S/C23H28N2O3/c1-22(2,3)14-11-16(23(4,5)6)20-17(12-14)24-21(25-20)15-9-7-8-10-18(15)28-13-19(26)27/h7-12H,13H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyBHLFCCMWBSBKOM-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.37
Rot. Bonds4

About 2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate

2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate (PubChem CID 139207911) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate.

Molecular Properties

Compound Name2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate
PubChem CID139207911
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate
SMILESCC(C)(C)c1cc(C(C)(C)C)c2[nH+]c(-c3ccccc3OCC(=O)[O-])[nH]c2c1
InChIInChI=1S/C23H28N2O3/c1-22(2,3)14-11-16(23(4,5)6)20-17(12-14)24-21(25-20)15-9-7-8-10-18(15)28-13-19(26)27/h7-12H,13H2,1-6H3,(H,24,25)(H,26,27)
InChIKeyBHLFCCMWBSBKOM-UHFFFAOYSA-N
XLogP3.37
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate?
The IUPAC name of 2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate (CID 139207911) is 2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate.
What is the SMILES notation for 2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate?
The canonical SMILES for 2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate is CC(C)(C)c1cc(C(C)(C)C)c2[nH+]c(-c3ccccc3OCC(=O)[O-])[nH]c2c1.
What is the InChIKey of 2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate?
The InChIKey is BHLFCCMWBSBKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-22(2,3)14-11-16(23(4,5)6)20-17(12-14)24-21(25-20)15-9-7-8-10-18(15)28-13-19(26)27/h7-12H,13H2,1-6H3,(H,24,25)(H,26,27).
What are the key properties of 2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate?
2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate has a molecular weight of 380.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,6-ditert-butyl-1H-benzimidazol-3-ium-2-yl)phenoxy]acetate is sourced from PubChem (CID 139207911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).