(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one

C20H29NO3 — CID 6439259

IUPAC(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one
SMILESCN1OCC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C20H29NO3/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-24-21(7)18(14)23/h10-12,22H,8-9H2,1-7H3/b14-10+
InChIKeyBWRYNNCGEDOTRW-GXDHUFHOSA-N
MW331.46 g/mol
LogP4.16
Rot. Bonds1

About (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one

(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one (PubChem CID 6439259) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one.

Molecular Properties

Compound Name(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one
PubChem CID6439259
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one
SMILESCN1OCC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C20H29NO3/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-24-21(7)18(14)23/h10-12,22H,8-9H2,1-7H3/b14-10+
InChIKeyBWRYNNCGEDOTRW-GXDHUFHOSA-N
XLogP4.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

E-5110
CID 6438164
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methylpyrrolidin-2-one
CID 13611397
(3E)-1-acetyl-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]pyrrolidin-2-one
CID 13900228
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one
CID 15594662
3-Isoxazolidinone, 4-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-2-methyl-, (E)-
CID 6449681
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one
CID 15594666
N-Methoxy-3-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2-pyrrolidone
CID 119572
4-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]dihydro-2-methyl-2H-1,2-oxazin-3(4H)-one
CID 130917
(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one
CID 6917997
3-Acetyl-5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,4-dihydroxypyridin-2-one
CID 54691525
4-(3,5-Di-tert-butyl-4-hydroxybenzylidene)-2-methyl-3-isoxazolidinone
CID 3080102
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 10156995

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one?
The IUPAC name of (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one (CID 6439259) is (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one.
What is the SMILES notation for (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one?
The canonical SMILES for (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one is CN1OCC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one?
The InChIKey is BWRYNNCGEDOTRW-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H29NO3/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-24-21(7)18(14)23/h10-12,22H,8-9H2,1-7H3/b14-10+.
What are the key properties of (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one?
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one has a molecular weight of 331.46 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one is sourced from PubChem (CID 6439259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).