6-[2-[deuterio-[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

C52H56N4O8 — CID 121270314

IUPAC6-[2-[deuterio-[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
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)n1c(C)cnc1-c1ccc2oc(C)cc2c1.[2H]C(c1ccccc1OCCCCCC(=O)O)n1c(C)cnc1-c1ccc2oc(C)cc2c1
InChIInChI=1S/2C26H28N2O4/c2*1-18-16-27-26(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/h2*5-6,8-9,11-12,14-16H,3-4,7,10,13,17H2,1-2H3,(H,29,30)/i17D2;17D
InChIKeyKNWRUBLNPZXLCQ-OPZINFBLSA-N
MW868.06 g/mol
LogP11.97
Rot. Bonds20

About 6-[2-[deuterio-[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

6-[2-[deuterio-[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 121270314) has the molecular formula C52H56N4O8 and a molecular weight of 868.06 g/mol. Its IUPAC name is 6-[2-[deuterio-[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.

Molecular Properties

Compound Name6-[2-[deuterio-[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 CID121270314
Molecular FormulaC52H56N4O8
Molecular Weight868.06 g/mol
Exact Mass867.43
IUPAC Name6-[2-[deuterio-[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
SMILES[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)n1c(C)cnc1-c1ccc2oc(C)cc2c1.[2H]C(c1ccccc1OCCCCCC(=O)O)n1c(C)cnc1-c1ccc2oc(C)cc2c1
InChIInChI=1S/2C26H28N2O4/c2*1-18-16-27-26(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/h2*5-6,8-9,11-12,14-16H,3-4,7,10,13,17H2,1-2H3,(H,29,30)/i17D2;17D
InChIKeyKNWRUBLNPZXLCQ-OPZINFBLSA-N
XLogP11.97
TPSA154.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.06
LogP ≤ 511.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[2-[deuterio-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[deuterio-[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?
The IUPAC name of 6-[2-[deuterio-[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 (CID 121270314) is 6-[2-[deuterio-[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.
What is the SMILES notation for 6-[2-[deuterio-[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?
The canonical SMILES for 6-[2-[deuterio-[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 is [2H]C([2H])(c1ccccc1OCCCCCC(=O)O)n1c(C)cnc1-c1ccc2oc(C)cc2c1.[2H]C(c1ccccc1OCCCCCC(=O)O)n1c(C)cnc1-c1ccc2oc(C)cc2c1.
What is the InChIKey of 6-[2-[deuterio-[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?
The InChIKey is KNWRUBLNPZXLCQ-OPZINFBLSA-N. The full InChI is InChI=1S/2C26H28N2O4/c2*1-18-16-27-26(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/h2*5-6,8-9,11-12,14-16H,3-4,7,10,13,17H2,1-2H3,(H,29,30)/i17D2;17D.
What are the key properties of 6-[2-[deuterio-[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?
6-[2-[deuterio-[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 868.06 g/mol, XLogP of 11.97, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[deuterio-[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 is sourced from PubChem (CID 121270314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).