2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one

C21H23NO2 — CID 154722045

IUPAC2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one
SMILESCC(C)(C)C1CN(c2ccccc2)C(=O)C(=Cc2ccccc2)O1
InChIInChI=1S/C21H23NO2/c1-21(2,3)19-15-22(17-12-8-5-9-13-17)20(23)18(24-19)14-16-10-6-4-7-11-16/h4-14,19H,15H2,1-3H3
InChIKeyRWRWCTLACKTZET-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.51
Rot. Bonds2

About 2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one

2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one (PubChem CID 154722045) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one.

Molecular Properties

Compound Name2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one
PubChem CID154722045
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one
SMILESCC(C)(C)C1CN(c2ccccc2)C(=O)C(=Cc2ccccc2)O1
InChIInChI=1S/C21H23NO2/c1-21(2,3)19-15-22(17-12-8-5-9-13-17)20(23)18(24-19)14-16-10-6-4-7-11-16/h4-14,19H,15H2,1-3H3
InChIKeyRWRWCTLACKTZET-UHFFFAOYSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one?
The IUPAC name of 2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one (CID 154722045) is 2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one.
What is the SMILES notation for 2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one?
The canonical SMILES for 2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one is CC(C)(C)C1CN(c2ccccc2)C(=O)C(=Cc2ccccc2)O1.
What is the InChIKey of 2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one?
The InChIKey is RWRWCTLACKTZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21(2,3)19-15-22(17-12-8-5-9-13-17)20(23)18(24-19)14-16-10-6-4-7-11-16/h4-14,19H,15H2,1-3H3.
What are the key properties of 2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one?
2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one has a molecular weight of 321.42 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-6-tert-butyl-4-phenylmorpholin-3-one is sourced from PubChem (CID 154722045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).