[(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate

C19H19NO4 — CID 144825937

IUPAC[(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate
SMILESC=C[C@@H](O)C[C@H](/C=N\O)OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H19NO4/c1-2-17(21)12-18(13-20-23)24-19(22)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h2-11,13,17-18,21,23H,1,12H2/b20-13-/t17-,18-/m1/s1
InChIKeyOEFUHXPYOKHVSX-WDMUNCKQSA-N
MW325.36 g/mol
LogP3.28
Rot. Bonds7

About [(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate

[(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate (PubChem CID 144825937) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate
PubChem CID144825937
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate
SMILESC=C[C@@H](O)C[C@H](/C=N\O)OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H19NO4/c1-2-17(21)12-18(13-20-23)24-19(22)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h2-11,13,17-18,21,23H,1,12H2/b20-13-/t17-,18-/m1/s1
InChIKeyOEFUHXPYOKHVSX-WDMUNCKQSA-N
XLogP3.28
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 [(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate?
The IUPAC name of [(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate (CID 144825937) is [(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate.
What is the SMILES notation for [(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate?
The canonical SMILES for [(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate is C=C[C@@H](O)C[C@H](/C=N\O)OC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate?
The InChIKey is OEFUHXPYOKHVSX-WDMUNCKQSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-17(21)12-18(13-20-23)24-19(22)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h2-11,13,17-18,21,23H,1,12H2/b20-13-/t17-,18-/m1/s1.
What are the key properties of [(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate?
[(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate has a molecular weight of 325.36 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,2R,4S)-4-hydroxy-1-hydroxyiminohex-5-en-2-yl] 4-phenylbenzoate is sourced from PubChem (CID 144825937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).