4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid

C16H19N3O3 — CID 67901019

IUPAC4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid
SMILESNOC(=CCC(c1ccccc1)c1ncc[nH]1)CCC(=O)O
InChIInChI=1S/C16H19N3O3/c17-22-13(7-9-15(20)21)6-8-14(16-18-10-11-19-16)12-4-2-1-3-5-12/h1-6,10-11,14H,7-9,17H2,(H,18,19)(H,20,21)
InChIKeyBHRVBFFDHPVYQQ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.57
Rot. Bonds8

About 4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid

4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid (PubChem CID 67901019) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid.

Molecular Properties

Compound Name4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid
PubChem CID67901019
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid
SMILESNOC(=CCC(c1ccccc1)c1ncc[nH]1)CCC(=O)O
InChIInChI=1S/C16H19N3O3/c17-22-13(7-9-15(20)21)6-8-14(16-18-10-11-19-16)12-4-2-1-3-5-12/h1-6,10-11,14H,7-9,17H2,(H,18,19)(H,20,21)
InChIKeyBHRVBFFDHPVYQQ-UHFFFAOYSA-N
XLogP2.57
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid?
The IUPAC name of 4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid (CID 67901019) is 4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid.
What is the SMILES notation for 4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid?
The canonical SMILES for 4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid is NOC(=CCC(c1ccccc1)c1ncc[nH]1)CCC(=O)O.
What is the InChIKey of 4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid?
The InChIKey is BHRVBFFDHPVYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c17-22-13(7-9-15(20)21)6-8-14(16-18-10-11-19-16)12-4-2-1-3-5-12/h1-6,10-11,14H,7-9,17H2,(H,18,19)(H,20,21).
What are the key properties of 4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid?
4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid has a molecular weight of 301.35 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxy-7-(1H-imidazol-2-yl)-7-phenylhept-4-enoic acid is sourced from PubChem (CID 67901019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).