6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one

C25H29NO3 — CID 11811242

IUPAC6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one
SMILESCC(C)(C)C(=O)C1=C(C(C)(C)C)OC(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C25H29NO3/c1-24(2,3)20(27)19-21(25(4,5)6)29-23(17-13-9-7-10-14-17)26(22(19)28)18-15-11-8-12-16-18/h7-16,23H,1-6H3
InChIKeyIYZWRSIMOOJHBU-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.66
Rot. Bonds3

About 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one

6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one (PubChem CID 11811242) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one
PubChem CID11811242
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one
SMILESCC(C)(C)C(=O)C1=C(C(C)(C)C)OC(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C25H29NO3/c1-24(2,3)20(27)19-21(25(4,5)6)29-23(17-13-9-7-10-14-17)26(22(19)28)18-15-11-8-12-16-18/h7-16,23H,1-6H3
InChIKeyIYZWRSIMOOJHBU-UHFFFAOYSA-N
XLogP5.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one (CID 11811242) is 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one is CC(C)(C)C(=O)C1=C(C(C)(C)C)OC(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one?
The InChIKey is IYZWRSIMOOJHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-24(2,3)20(27)19-21(25(4,5)6)29-23(17-13-9-7-10-14-17)26(22(19)28)18-15-11-8-12-16-18/h7-16,23H,1-6H3.
What are the key properties of 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one?
6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one has a molecular weight of 391.51 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-(2,2-dimethylpropanoyl)-2,3-diphenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 11811242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).