(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one

C20H28N2O4 — CID 136846926

IUPAC(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one
SMILESCCON=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIInChI=1S/C20H28N2O4/c1-8-25-22-18-21-17(24)15(26-18)11-12-9-13(19(2,3)4)16(23)14(10-12)20(5,6)7/h9-11,23H,8H2,1-7H3,(H,21,22,24)/b15-11-
InChIKeyWUZJHXGMAALQKL-PTNGSMBKSA-N
MW360.45 g/mol
LogP3.78
Rot. Bonds3

About (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one (PubChem CID 136846926) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one
PubChem CID136846926
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one
SMILESCCON=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIInChI=1S/C20H28N2O4/c1-8-25-22-18-21-17(24)15(26-18)11-12-9-13(19(2,3)4)16(23)14(10-12)20(5,6)7/h9-11,23H,8H2,1-7H3,(H,21,22,24)/b15-11-
InChIKeyWUZJHXGMAALQKL-PTNGSMBKSA-N
XLogP3.78
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one (CID 136846926) is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one is CCON=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1.
What is the InChIKey of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one?
The InChIKey is WUZJHXGMAALQKL-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-8-25-22-18-21-17(24)15(26-18)11-12-9-13(19(2,3)4)16(23)14(10-12)20(5,6)7/h9-11,23H,8H2,1-7H3,(H,21,22,24)/b15-11-.
What are the key properties of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one?
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one has a molecular weight of 360.45 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one is sourced from PubChem (CID 136846926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).