2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid

C17H21N3O3 — CID 54291764

IUPAC2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid
SMILESCC(C(=CCCC(ON)C(=O)O)c1ccccc1)n1ccnc1
InChIInChI=1S/C17H21N3O3/c1-13(20-11-10-19-12-20)15(14-6-3-2-4-7-14)8-5-9-16(23-18)17(21)22/h2-4,6-8,10-13,16H,5,9,18H2,1H3,(H,21,22)
InChIKeyRXZKMHRJVAVUHU-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.65
Rot. Bonds8

About 2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid

2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid (PubChem CID 54291764) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid.

Molecular Properties

Compound Name2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid
PubChem CID54291764
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid
SMILESCC(C(=CCCC(ON)C(=O)O)c1ccccc1)n1ccnc1
InChIInChI=1S/C17H21N3O3/c1-13(20-11-10-19-12-20)15(14-6-3-2-4-7-14)8-5-9-16(23-18)17(21)22/h2-4,6-8,10-13,16H,5,9,18H2,1H3,(H,21,22)
InChIKeyRXZKMHRJVAVUHU-UHFFFAOYSA-N
XLogP2.65
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-aminooxy-8-imidazol-1-yl-7,9-diphenylnon-6-enoic acid
CID 22849965
2-imidazol-1-yl-1-phenylpropan-1-one
CID 13282605
(Z)-2-aminooxy-7-imidazol-1-yl-6-pyridin-3-ylhept-5-enoic acid
CID 67795609
2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid
CID 54226104
2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid
CID 54255238
2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid
CID 54011171
(Z)-2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid
CID 22849964
2-imidazol-1-ylpropanoic acid
CID 16788764
(Z)-2-aminooxy-6-cyclohexyl-8-(4-fluorophenyl)-7-imidazol-1-yloct-5-enoic acid
CID 22849961
(Z)-2-aminooxy-8-(3-chlorophenyl)-6-cyclohexyl-7-imidazol-1-yloct-5-enoic acid
CID 67849046
tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate
CID 23175043
5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid
CID 85079634

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid?
The IUPAC name of 2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid (CID 54291764) is 2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid.
What is the SMILES notation for 2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid?
The canonical SMILES for 2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid is CC(C(=CCCC(ON)C(=O)O)c1ccccc1)n1ccnc1.
What is the InChIKey of 2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid?
The InChIKey is RXZKMHRJVAVUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-13(20-11-10-19-12-20)15(14-6-3-2-4-7-14)8-5-9-16(23-18)17(21)22/h2-4,6-8,10-13,16H,5,9,18H2,1H3,(H,21,22).
What are the key properties of 2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid?
2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid is sourced from PubChem (CID 54291764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).