6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid

C26H28N2O4 — CID 121269556

IUPAC6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1cc2cc(-c3ncc(C)n3Cc3ccccc3OCCCCCC(=O)O)ccc2o1
InChIInChI=1S/C26H28N2O4/c1-18-16-27-26(20-11-12-24-22(15-20)14-19(2)32-24)28(18)17-21-8-5-6-9-23(21)31-13-7-3-4-10-25(29)30/h5-6,8-9,11-12,14-16H,3-4,7,10,13,17H2,1-2H3,(H,29,30)
InChIKeyAUWIMRZAPWIYPE-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.99
Rot. Bonds10

About 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid

6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid (PubChem CID 121269556) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
PubChem CID121269556
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1cc2cc(-c3ncc(C)n3Cc3ccccc3OCCCCCC(=O)O)ccc2o1
InChIInChI=1S/C26H28N2O4/c1-18-16-27-26(20-11-12-24-22(15-20)14-19(2)32-24)28(18)17-21-8-5-6-9-23(21)31-13-7-3-4-10-25(29)30/h5-6,8-9,11-12,14-16H,3-4,7,10,13,17H2,1-2H3,(H,29,30)
InChIKeyAUWIMRZAPWIYPE-UHFFFAOYSA-N
XLogP5.99
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid (CID 121269556) is 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid is Cc1cc2cc(-c3ncc(C)n3Cc3ccccc3OCCCCCC(=O)O)ccc2o1.
What is the InChIKey of 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The InChIKey is AUWIMRZAPWIYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-18-16-27-26(20-11-12-24-22(15-20)14-19(2)32-24)28(18)17-21-8-5-6-9-23(21)31-13-7-3-4-10-25(29)30/h5-6,8-9,11-12,14-16H,3-4,7,10,13,17H2,1-2H3,(H,29,30).
What are the key properties of 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121269556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).