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

C20H29NO3 — CID 6917997

IUPAC(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one
SMILESCON1CC/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)10-14-8-9-21(24-7)18(14)23/h10-12,22H,8-9H2,1-7H3/b14-10-
InChIKeyNJTQENWDJVHUOX-UVTDQMKNSA-N
MW331.46 g/mol
LogP4.16
Rot. Bonds2

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

(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one (PubChem CID 6917997) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one
PubChem CID6917997
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one
SMILESCON1CC/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)10-14-8-9-21(24-7)18(14)23/h10-12,22H,8-9H2,1-7H3/b14-10-
InChIKeyNJTQENWDJVHUOX-UVTDQMKNSA-N
XLogP4.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one?
The IUPAC name of (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one (CID 6917997) is (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one?
The canonical SMILES for (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one is CON1CC/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-methoxypyrrolidin-2-one?
The InChIKey is NJTQENWDJVHUOX-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H29NO3/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-21(24-7)18(14)23/h10-12,22H,8-9H2,1-7H3/b14-10-.
What are the key properties of (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one?
(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one has a molecular weight of 331.46 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methoxypyrrolidin-2-one is sourced from PubChem (CID 6917997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).