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

C21H31NO3 — CID 15594666

IUPAC(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1cc(/C=C2\CCN(CCO)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H31NO3/c1-20(2,3)16-12-14(13-17(18(16)24)21(4,5)6)11-15-7-8-22(9-10-23)19(15)25/h11-13,23-24H,7-10H2,1-6H3/b15-11+
InChIKeyVLZAWALSZLBIIH-RVDMUPIBSA-N
MW345.48 g/mol
LogP3.60
Rot. Bonds3

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

(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one (PubChem CID 15594666) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one
PubChem CID15594666
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one
SMILESCC(C)(C)c1cc(/C=C2\CCN(CCO)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H31NO3/c1-20(2,3)16-12-14(13-17(18(16)24)21(4,5)6)11-15-7-8-22(9-10-23)19(15)25/h11-13,23-24H,7-10H2,1-6H3/b15-11+
InChIKeyVLZAWALSZLBIIH-RVDMUPIBSA-N
XLogP3.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one?
The IUPAC name of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one (CID 15594666) is (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one?
The canonical SMILES for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one is CC(C)(C)c1cc(/C=C2\CCN(CCO)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one?
The InChIKey is VLZAWALSZLBIIH-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H31NO3/c1-20(2,3)16-12-14(13-17(18(16)24)21(4,5)6)11-15-7-8-22(9-10-23)19(15)25/h11-13,23-24H,7-10H2,1-6H3/b15-11+.
What are the key properties of (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one?
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one has a molecular weight of 345.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(2-hydroxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 15594666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).