3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one

C26H39NO4 — CID 54093054

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one
SMILESCC(C)(C)c1cc(C=C2CCN(CCOC3CCCCO3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H39NO4/c1-25(2,3)20-16-18(17-21(23(20)28)26(4,5)6)15-19-10-11-27(24(19)29)12-14-31-22-9-7-8-13-30-22/h15-17,22,28H,7-14H2,1-6H3
InChIKeyMVEWQCVTPWTRAI-UHFFFAOYSA-N
MW429.60 g/mol
LogP5.15
Rot. Bonds5

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one

3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one (PubChem CID 54093054) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one
PubChem CID54093054
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one
SMILESCC(C)(C)c1cc(C=C2CCN(CCOC3CCCCO3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H39NO4/c1-25(2,3)20-16-18(17-21(23(20)28)26(4,5)6)15-19-10-11-27(24(19)29)12-14-31-22-9-7-8-13-30-22/h15-17,22,28H,7-14H2,1-6H3
InChIKeyMVEWQCVTPWTRAI-UHFFFAOYSA-N
XLogP5.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one (CID 54093054) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one is CC(C)(C)c1cc(C=C2CCN(CCOC3CCCCO3)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one?
The InChIKey is MVEWQCVTPWTRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4/c1-25(2,3)20-16-18(17-21(23(20)28)26(4,5)6)15-19-10-11-27(24(19)29)12-14-31-22-9-7-8-13-30-22/h15-17,22,28H,7-14H2,1-6H3.
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one has a molecular weight of 429.60 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 54093054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).