[(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'}

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

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Related Compounds

4-hydroxy-2-methyl-1-phenylhex-5-en-1-one
CID 139841493
(6-oxo-6-phenylhex-1-en-3-yl) benzoate
CID 132598620
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
dodeca-1,7,11-trien-3-yl benzoate
CID 154146161
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
(2R)-2-hydroxy-1-(4-phenylphenyl)-2-prop-2-enoxyethanone
CID 125472642
[(1E,3S)-1-bromohexa-1,5-dien-3-yl] benzoate
CID 72711907
[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate
CID 72711911
(1-azido-3-oxopropan-2-yl) benzoate
CID 71335643
[(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate
CID 139841539
4-(2-ethenylbut-3-enoxy)butyl 4-phenylbenzoate
CID 59346368
diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
CID 132540270

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).