[(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate

C20H20FNO6 — CID 142770143

IUPAC[(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate
SMILESCO/N=C/C(F)C(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)C(C)O
InChIInChI=1S/C20H20FNO6/c1-14(23)20(17(21)13-22-26-2,27-18(24)15-9-5-3-6-10-15)28-19(25)16-11-7-4-8-12-16/h3-14,17,23H,1-2H3/b22-13+
InChIKeyWCWYZBLRLIRKKH-LPYMAVHISA-N
MW389.38 g/mol
LogP2.75
Rot. Bonds8

About [(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate

[(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate (PubChem CID 142770143) has the molecular formula C20H20FNO6 and a molecular weight of 389.38 g/mol. Its IUPAC name is [(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate.

Molecular Properties

Compound Name[(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate
PubChem CID142770143
Molecular FormulaC20H20FNO6
Molecular Weight389.38 g/mol
Exact Mass389.13
IUPAC Name[(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate
SMILESCO/N=C/C(F)C(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)C(C)O
InChIInChI=1S/C20H20FNO6/c1-14(23)20(17(21)13-22-26-2,27-18(24)15-9-5-3-6-10-15)28-19(25)16-11-7-4-8-12-16/h3-14,17,23H,1-2H3/b22-13+
InChIKeyWCWYZBLRLIRKKH-LPYMAVHISA-N
XLogP2.75
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate
CID 158104237
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
(3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate
CID 174411625
CID 162139404
CID 162139404
1,1,1-trichloropropan-2-yl benzoate
CID 569862
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
methyl benzoate;propane-1,2,3-triol
CID 141209730
[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl] benzoate
CID 19985357
2,3-dibenzoyloxy-2-methoxybutanedioic acid
CID 90009144
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
(1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate
CID 132966637
[(E)-ethylideneamino] benzoate
CID 59571787

Frequently Asked Questions

What is the IUPAC name of [(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate?
The IUPAC name of [(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate (CID 142770143) is [(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate.
What is the SMILES notation for [(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate?
The canonical SMILES for [(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate is CO/N=C/C(F)C(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)C(C)O.
What is the InChIKey of [(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate?
The InChIKey is WCWYZBLRLIRKKH-LPYMAVHISA-N. The full InChI is InChI=1S/C20H20FNO6/c1-14(23)20(17(21)13-22-26-2,27-18(24)15-9-5-3-6-10-15)28-19(25)16-11-7-4-8-12-16/h3-14,17,23H,1-2H3/b22-13+.
What are the key properties of [(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate?
[(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate has a molecular weight of 389.38 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-3-benzoyloxy-2-fluoro-4-hydroxy-1-methoxyiminopentan-3-yl] benzoate is sourced from PubChem (CID 142770143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).