3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one

C28H24N2O2 — CID 68764779

IUPAC3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one
SMILESO=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=Cc1ccon1
InChIInChI=1S/C28H24N2O2/c31-27-16-18-30(21-22(27)20-26-17-19-32-29-26)28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,17,19-20H,16,18,21H2
InChIKeyPQUMQDJICBTWOQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.32
Rot. Bonds5

About 3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one

3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one (PubChem CID 68764779) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one.

Molecular Properties

Compound Name3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one
PubChem CID68764779
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one
SMILESO=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=Cc1ccon1
InChIInChI=1S/C28H24N2O2/c31-27-16-18-30(21-22(27)20-26-17-19-32-29-26)28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,17,19-20H,16,18,21H2
InChIKeyPQUMQDJICBTWOQ-UHFFFAOYSA-N
XLogP5.32
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one?
The IUPAC name of 3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one (CID 68764779) is 3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one.
What is the SMILES notation for 3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one?
The canonical SMILES for 3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one is O=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=Cc1ccon1.
What is the InChIKey of 3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one?
The InChIKey is PQUMQDJICBTWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c31-27-16-18-30(21-22(27)20-26-17-19-32-29-26)28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,17,19-20H,16,18,21H2.
What are the key properties of 3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one?
3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one has a molecular weight of 420.51 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-oxazol-3-ylmethylidene)-1-tritylpiperidin-4-one is sourced from PubChem (CID 68764779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).