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

C26H28N2O4 — CID 121270316

IUPAC6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)n1c(C)cnc1-c1ccc2oc(C)cc2c1
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)/i17D2
InChIKeyAUWIMRZAPWIYPE-FBCWWBABSA-N
MW434.53 g/mol
LogP5.99
Rot. Bonds10

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

6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid (PubChem CID 121270316) has the molecular formula C26H28N2O4 and a molecular weight of 434.53 g/mol. Its IUPAC name is 6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
PubChem CID121270316
Molecular FormulaC26H28N2O4
Molecular Weight434.53 g/mol
Exact Mass434.22
IUPAC Name6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)n1c(C)cnc1-c1ccc2oc(C)cc2c1
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)/i17D2
InChIKeyAUWIMRZAPWIYPE-FBCWWBABSA-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 ≤ 500434.53
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 121269552
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
(3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129027008
6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid
CID 121270091
6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 138488028
7-(2-methylphenoxy)heptanoic acid
CID 92930643
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-5-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[2-deuteriopropan-2-yl-(2-methyl-1-benzofuran-6-carbonyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[[4-(furan-2-yl)-2,5-dioxopiperazine-1-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-5-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[dideuterio-[(2-methyl-1-benzofuran-6-carbonyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 161317168
4-(2-methyl-1-benzofuran-5-yl)butanoic acid
CID 83888027
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
6-[2-[[benzyl-(4-phenylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270940
ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate
CID 129026941

Frequently Asked Questions

What is the IUPAC name of 6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid (CID 121270316) is 6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)n1c(C)cnc1-c1ccc2oc(C)cc2c1.
What is the InChIKey of 6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The InChIKey is AUWIMRZAPWIYPE-FBCWWBABSA-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)/i17D2.
What are the key properties of 6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 434.53 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-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).