2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid

C24H33N3O3 — CID 54011171

IUPAC2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid
SMILESNOC(CCCC=C(C1CCCCC1)C(Cc1ccccc1)n1ccnc1)C(=O)O
InChIInChI=1S/C24H33N3O3/c25-30-23(24(28)29)14-8-7-13-21(20-11-5-2-6-12-20)22(27-16-15-26-18-27)17-19-9-3-1-4-10-19/h1,3-4,9-10,13,15-16,18,20,22-23H,2,5-8,11-12,14,17,25H2,(H,28,29)
InChIKeyKSLKGRHDOYAOCR-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.69
Rot. Bonds11

About 2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid

2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid (PubChem CID 54011171) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid.

Molecular Properties

Compound Name2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid
PubChem CID54011171
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid
SMILESNOC(CCCC=C(C1CCCCC1)C(Cc1ccccc1)n1ccnc1)C(=O)O
InChIInChI=1S/C24H33N3O3/c25-30-23(24(28)29)14-8-7-13-21(20-11-5-2-6-12-20)22(27-16-15-26-18-27)17-19-9-3-1-4-10-19/h1,3-4,9-10,13,15-16,18,20,22-23H,2,5-8,11-12,14,17,25H2,(H,28,29)
InChIKeyKSLKGRHDOYAOCR-UHFFFAOYSA-N
XLogP4.69
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid?
The IUPAC name of 2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid (CID 54011171) is 2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid.
What is the SMILES notation for 2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid?
The canonical SMILES for 2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid is NOC(CCCC=C(C1CCCCC1)C(Cc1ccccc1)n1ccnc1)C(=O)O.
What is the InChIKey of 2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid?
The InChIKey is KSLKGRHDOYAOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c25-30-23(24(28)29)14-8-7-13-21(20-11-5-2-6-12-20)22(27-16-15-26-18-27)17-19-9-3-1-4-10-19/h1,3-4,9-10,13,15-16,18,20,22-23H,2,5-8,11-12,14,17,25H2,(H,28,29).
What are the key properties of 2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid?
2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid has a molecular weight of 411.55 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid is sourced from PubChem (CID 54011171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).