3-phenyl-4-trityl-4H-1,2-oxazol-5-one

C28H21NO2 — CID 134908645

IUPAC3-phenyl-4-trityl-4H-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21NO2/c30-27-25(26(29-31-27)21-13-5-1-6-14-21)28(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H
InChIKeySSMPDFXTHFVCEL-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.60
Rot. Bonds5

About 3-phenyl-4-trityl-4H-1,2-oxazol-5-one

3-phenyl-4-trityl-4H-1,2-oxazol-5-one (PubChem CID 134908645) has the molecular formula C28H21NO2 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-phenyl-4-trityl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-phenyl-4-trityl-4H-1,2-oxazol-5-one
PubChem CID134908645
Molecular FormulaC28H21NO2
Molecular Weight403.48 g/mol
Exact Mass403.16
IUPAC Name3-phenyl-4-trityl-4H-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21NO2/c30-27-25(26(29-31-27)21-13-5-1-6-14-21)28(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H
InChIKeySSMPDFXTHFVCEL-UHFFFAOYSA-N
XLogP5.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', '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-phenyl-4-trityl-4H-1,2-oxazol-5-one?
The IUPAC name of 3-phenyl-4-trityl-4H-1,2-oxazol-5-one (CID 134908645) is 3-phenyl-4-trityl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-phenyl-4-trityl-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-phenyl-4-trityl-4H-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)C1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-phenyl-4-trityl-4H-1,2-oxazol-5-one?
The InChIKey is SSMPDFXTHFVCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO2/c30-27-25(26(29-31-27)21-13-5-1-6-14-21)28(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H.
What are the key properties of 3-phenyl-4-trityl-4H-1,2-oxazol-5-one?
3-phenyl-4-trityl-4H-1,2-oxazol-5-one has a molecular weight of 403.48 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-trityl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 134908645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).