5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid

C23H30FN3O3 — CID 70092413

IUPAC5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid
SMILESNOC(CCCC(=O)O)=C(C1CCCCC1)C(Cc1ccc(F)cc1)n1ccnc1
InChIInChI=1S/C23H30FN3O3/c24-19-11-9-17(10-12-19)15-20(27-14-13-26-16-27)23(18-5-2-1-3-6-18)21(30-25)7-4-8-22(28)29/h9-14,16,18,20H,1-8,15,25H2,(H,28,29)
InChIKeyZZKMPZBCFMROJE-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.79
Rot. Bonds10

About 5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid

5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid (PubChem CID 70092413) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid.

Molecular Properties

Compound Name5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid
PubChem CID70092413
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid
SMILESNOC(CCCC(=O)O)=C(C1CCCCC1)C(Cc1ccc(F)cc1)n1ccnc1
InChIInChI=1S/C23H30FN3O3/c24-19-11-9-17(10-12-19)15-20(27-14-13-26-16-27)23(18-5-2-1-3-6-18)21(30-25)7-4-8-22(28)29/h9-14,16,18,20H,1-8,15,25H2,(H,28,29)
InChIKeyZZKMPZBCFMROJE-UHFFFAOYSA-N
XLogP4.79
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid?
The IUPAC name of 5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid (CID 70092413) is 5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid.
What is the SMILES notation for 5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid?
The canonical SMILES for 5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid is NOC(CCCC(=O)O)=C(C1CCCCC1)C(Cc1ccc(F)cc1)n1ccnc1.
What is the InChIKey of 5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid?
The InChIKey is ZZKMPZBCFMROJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c24-19-11-9-17(10-12-19)15-20(27-14-13-26-16-27)23(18-5-2-1-3-6-18)21(30-25)7-4-8-22(28)29/h9-14,16,18,20H,1-8,15,25H2,(H,28,29).
What are the key properties of 5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid?
5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid has a molecular weight of 415.51 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid is sourced from PubChem (CID 70092413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).