2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid

C20H27N3O3 — CID 54255238

IUPAC2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid
SMILESCCCCc1cccc(C(=CCCC(ON)C(=O)O)Cn2ccnc2)c1
InChIInChI=1S/C20H27N3O3/c1-2-3-6-16-7-4-8-17(13-16)18(14-23-12-11-22-15-23)9-5-10-19(26-21)20(24)25/h4,7-9,11-13,15,19H,2-3,5-6,10,14,21H2,1H3,(H,24,25)
InChIKeyQZOJQXXOOXREMQ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.43
Rot. Bonds11

About 2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid

2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid (PubChem CID 54255238) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid.

Molecular Properties

Compound Name2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid
PubChem CID54255238
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid
SMILESCCCCc1cccc(C(=CCCC(ON)C(=O)O)Cn2ccnc2)c1
InChIInChI=1S/C20H27N3O3/c1-2-3-6-16-7-4-8-17(13-16)18(14-23-12-11-22-15-23)9-5-10-19(26-21)20(24)25/h4,7-9,11-13,15,19H,2-3,5-6,10,14,21H2,1H3,(H,24,25)
InChIKeyQZOJQXXOOXREMQ-UHFFFAOYSA-N
XLogP3.43
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.43
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-7-imidazol-1-yl-6-pyridin-3-ylhept-5-enoic acid
CID 67795609
2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid
CID 54291764
2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid
CID 54226104
(Z)-2-aminooxy-8-imidazol-1-yl-7,9-diphenylnon-6-enoic acid
CID 22849965
3-(imidazol-1-ylmethyl)benzoate
CID 7219979
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
(Z)-2-aminooxy-8-(3-chlorophenyl)-6-cyclohexyl-7-imidazol-1-yloct-5-enoic acid
CID 67849046
benzoic acid;1-propylimidazole
CID 173073057
1-(4-butylphenyl)-3-imidazol-1-ylpropan-1-one
CID 20518561
ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
CID 54081431
lithium 3-butylbenzoate
CID 101299949
2-aminooxy-7-cyclohexyl-8-imidazol-1-yl-9-phenylnon-6-enoic acid
CID 54011171

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid?
The IUPAC name of 2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid (CID 54255238) is 2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid.
What is the SMILES notation for 2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid?
The canonical SMILES for 2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid is CCCCc1cccc(C(=CCCC(ON)C(=O)O)Cn2ccnc2)c1.
What is the InChIKey of 2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid?
The InChIKey is QZOJQXXOOXREMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-2-3-6-16-7-4-8-17(13-16)18(14-23-12-11-22-15-23)9-5-10-19(26-21)20(24)25/h4,7-9,11-13,15,19H,2-3,5-6,10,14,21H2,1H3,(H,24,25).
What are the key properties of 2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid?
2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid is sourced from PubChem (CID 54255238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).