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

C21H31NO2 — CID 88520129

IUPAC(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one
SMILESCCN1CC/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C21H31NO2/c1-8-22-10-9-15(19(22)24)11-14-12-16(20(2,3)4)18(23)17(13-14)21(5,6)7/h11-13,23H,8-10H2,1-7H3/b15-11-
InChIKeySNJAJGBRRRRMGT-PTNGSMBKSA-N
MW329.48 g/mol
LogP4.62
Rot. Bonds2

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

(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one (PubChem CID 88520129) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one
PubChem CID88520129
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one
SMILESCCN1CC/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C21H31NO2/c1-8-22-10-9-15(19(22)24)11-14-12-16(20(2,3)4)18(23)17(13-14)21(5,6)7/h11-13,23H,8-10H2,1-7H3/b15-11-
InChIKeySNJAJGBRRRRMGT-PTNGSMBKSA-N
XLogP4.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one
CID 19610341
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide
CID 54460719
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one
CID 54093054
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one
CID 6439259
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide
CID 54323019
(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide
CID 19022095
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-ethyl-1,2-thiazolidine-3,4-dione
CID 87846165
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methylpyrrolidin-2-one
CID 142625324
2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol
CID 10689295
3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one
CID 139631281
2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride
CID 161257005
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220422

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one?
The IUPAC name of (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one (CID 88520129) is (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one?
The canonical SMILES for (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one is CCN1CC/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one?
The InChIKey is SNJAJGBRRRRMGT-PTNGSMBKSA-N. The full InChI is InChI=1S/C21H31NO2/c1-8-22-10-9-15(19(22)24)11-14-12-16(20(2,3)4)18(23)17(13-14)21(5,6)7/h11-13,23H,8-10H2,1-7H3/b15-11-.
What are the key properties of (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one?
(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one has a molecular weight of 329.48 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one is sourced from PubChem (CID 88520129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).