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

C21H28N2O4 — CID 136846927

IUPAC(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one
SMILESC=CCON=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIInChI=1S/C21H28N2O4/c1-8-9-26-23-19-22-18(25)16(27-19)12-13-10-14(20(2,3)4)17(24)15(11-13)21(5,6)7/h8,10-12,24H,1,9H2,2-7H3,(H,22,23,25)/b16-12-
InChIKeyDTRKBNINDIYVFS-VBKFSLOCSA-N
MW372.47 g/mol
LogP3.95
Rot. Bonds4

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

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one (PubChem CID 136846927) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one
PubChem CID136846927
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one
SMILESC=CCON=C1NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
InChIInChI=1S/C21H28N2O4/c1-8-9-26-23-19-22-18(25)16(27-19)12-13-10-14(20(2,3)4)17(24)15(11-13)21(5,6)7/h8,10-12,24H,1,9H2,2-7H3,(H,22,23,25)/b16-12-
InChIKeyDTRKBNINDIYVFS-VBKFSLOCSA-N
XLogP3.95
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-oxazolidine-2,4-dione
CID 10064410
5-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-2-thioxo-oxazolidin-4-one
CID 10382186
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one
CID 135444631
2-[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazol-2-yl]guanidine
CID 10428486
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 135464202
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-oxazolidin-4-one
CID 135502784
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-oxazolidin-4-one
CID 135506078
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethoxyimino-1,3-thiazolidin-4-one
CID 135512019
[(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]cyanamide
CID 135429285
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-thiazolidin-4-one
CID 135480085
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one
CID 135537152
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methoxyimino-1,3-thiazolidin-4-one;2-(trimethylazaniumyl)ethanolate
CID 136030646

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one (CID 136846927) is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one is C=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-prop-2-enoxyimino-1,3-oxazolidin-4-one?
The InChIKey is DTRKBNINDIYVFS-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-8-9-26-23-19-22-18(25)16(27-19)12-13-10-14(20(2,3)4)17(24)15(11-13)21(5,6)7/h8,10-12,24H,1,9H2,2-7H3,(H,22,23,25)/b16-12-.
What are the key properties of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one?
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-prop-2-enoxyimino-1,3-oxazolidin-4-one has a molecular weight of 372.47 g/mol, XLogP of 3.95, 4 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-prop-2-enoxyimino-1,3-oxazolidin-4-one is sourced from PubChem (CID 136846927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).