2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid

C16H19N3O3 — CID 54226104

IUPAC2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid
SMILESNOC(CC=C(CCn1ccnc1)c1ccccc1)C(=O)O
InChIInChI=1S/C16H19N3O3/c17-22-15(16(20)21)7-6-14(13-4-2-1-3-5-13)8-10-19-11-9-18-12-19/h1-6,9,11-12,15H,7-8,10,17H2,(H,20,21)
InChIKeyQFYVQBNOERPXSD-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.09
Rot. Bonds8

About 2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid

2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid (PubChem CID 54226104) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid.

Molecular Properties

Compound Name2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid
PubChem CID54226104
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid
SMILESNOC(CC=C(CCn1ccnc1)c1ccccc1)C(=O)O
InChIInChI=1S/C16H19N3O3/c17-22-15(16(20)21)7-6-14(13-4-2-1-3-5-13)8-10-19-11-9-18-12-19/h1-6,9,11-12,15H,7-8,10,17H2,(H,20,21)
InChIKeyQFYVQBNOERPXSD-UHFFFAOYSA-N
XLogP2.09
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.09
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
benzoic acid;1-propylimidazole
CID 173073057
benzyl 3-imidazol-1-ylpropanoate
CID 4800438
2-aminooxy-6-(3-butylphenyl)-7-imidazol-1-ylhept-5-enoic acid
CID 54255238
(Z)-2-aminooxy-8-imidazol-1-yl-7,9-diphenylnon-6-enoic acid
CID 22849965
3-imidazol-1-yl-1-naphthalen-2-ylpropan-1-one
CID 3058924
3-imidazol-1-yl-1-(5-oxophenothiazin-10-yl)propan-1-one
CID 20569705
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
N-(2-amino-2-phenylethyl)-3-imidazol-1-ylpropanamide;dihydrochloride
CID 119527702
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
3-imidazol-1-ylpropanamide;hydrate
CID 70092717

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid?
The IUPAC name of 2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid (CID 54226104) is 2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid.
What is the SMILES notation for 2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid?
The canonical SMILES for 2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid is NOC(CC=C(CCn1ccnc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid?
The InChIKey is QFYVQBNOERPXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c17-22-15(16(20)21)7-6-14(13-4-2-1-3-5-13)8-10-19-11-9-18-12-19/h1-6,9,11-12,15H,7-8,10,17H2,(H,20,21).
What are the key properties of 2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid?
2-aminooxy-7-imidazol-1-yl-5-phenylhept-4-enoic acid has a molecular weight of 301.35 g/mol, XLogP of 2.09, 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-5-phenylhept-4-enoic acid is sourced from PubChem (CID 54226104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).