6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid

C22H32N2O4 — CID 14327319

IUPAC6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1cccc(OCCCCCn2ccnc2)c1)C(=O)O
InChIInChI=1S/C22H32N2O4/c1-22(2,21(25)26)11-4-7-16-28-20-10-8-9-19(17-20)27-15-6-3-5-13-24-14-12-23-18-24/h8-10,12,14,17-18H,3-7,11,13,15-16H2,1-2H3,(H,25,26)
InChIKeyBSEZQOWCMRVJQA-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.79
Rot. Bonds14

About 6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid

6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid (PubChem CID 14327319) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid
PubChem CID14327319
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1cccc(OCCCCCn2ccnc2)c1)C(=O)O
InChIInChI=1S/C22H32N2O4/c1-22(2,21(25)26)11-4-7-16-28-20-10-8-9-19(17-20)27-15-6-3-5-13-24-14-12-23-18-24/h8-10,12,14,17-18H,3-7,11,13,15-16H2,1-2H3,(H,25,26)
InChIKeyBSEZQOWCMRVJQA-UHFFFAOYSA-N
XLogP4.79
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(3-methoxyphenoxy)hexyl]imidazole
CID 3758429
6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid
CID 13422045
1-[4-(3-tert-butylphenoxy)butyl]imidazole
CID 2996393
1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395
3-(3-imidazol-1-ylpropoxy)phenol
CID 61492833
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
(1R)-1-[3-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 63365749
1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid
CID 2843619
3-imidazol-1-ylpropyl 2-(3-aminophenoxy)acetate
CID 61493245
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
1-[6-[4-(2-phenylethynyl)phenoxy]hexyl]imidazole
CID 101469157

Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid (CID 14327319) is 6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid is CC(C)(CCCCOc1cccc(OCCCCCn2ccnc2)c1)C(=O)O.
What is the InChIKey of 6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid?
The InChIKey is BSEZQOWCMRVJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-22(2,21(25)26)11-4-7-16-28-20-10-8-9-19(17-20)27-15-6-3-5-13-24-14-12-23-18-24/h8-10,12,14,17-18H,3-7,11,13,15-16H2,1-2H3,(H,25,26).
What are the key properties of 6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid?
6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid has a molecular weight of 388.51 g/mol, XLogP of 4.79, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 14327319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).