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

C19H27NO3 — CID 6449681

IUPAC(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,2-oxazolidin-3-one
SMILESCN1OC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C19H27NO3/c1-18(2,3)14-9-12(8-13-11-23-20(7)17(13)22)10-15(16(14)21)19(4,5)6/h8-10,21H,11H2,1-7H3/b13-8+
InChIKeyOTOTVZIIINPDEE-MDWZMJQESA-N
MW317.43 g/mol
LogP3.77
Rot. Bonds1

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

(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,2-oxazolidin-3-one (PubChem CID 6449681) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,2-oxazolidin-3-one
PubChem CID6449681
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,2-oxazolidin-3-one
SMILESCN1OC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C19H27NO3/c1-18(2,3)14-9-12(8-13-11-23-20(7)17(13)22)10-15(16(14)21)19(4,5)6/h8-10,21H,11H2,1-7H3/b13-8+
InChIKeyOTOTVZIIINPDEE-MDWZMJQESA-N
XLogP3.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.77
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
BF-389
CID 6439259
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methylpyrrolidin-2-one
CID 13611397
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]pyrrolidin-2-one
CID 13611396
(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
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
LY 25648
CID 6439154
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
CID 15594663
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one
CID 15594666
(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one
CID 21899360

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,2-oxazolidin-3-one?
The IUPAC name of (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,2-oxazolidin-3-one (CID 6449681) is (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,2-oxazolidin-3-one.
What is the SMILES notation for (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,2-oxazolidin-3-one?
The canonical SMILES for (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,2-oxazolidin-3-one is CN1OC/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-methyl-1,2-oxazolidin-3-one?
The InChIKey is OTOTVZIIINPDEE-MDWZMJQESA-N. The full InChI is InChI=1S/C19H27NO3/c1-18(2,3)14-9-12(8-13-11-23-20(7)17(13)22)10-15(16(14)21)19(4,5)6/h8-10,21H,11H2,1-7H3/b13-8+.
What are the key properties of (4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,2-oxazolidin-3-one?
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyl-1,2-oxazolidin-3-one has a molecular weight of 317.43 g/mol, XLogP of 3.77, 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-methyl-1,2-oxazolidin-3-one is sourced from PubChem (CID 6449681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).