tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate

C25H21NO7 — CID 16733219

IUPACtert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C2=COc3ccccc3O2)=COC=C1C1=COc2ccccc2O1
InChIInChI=1S/C25H21NO7/c1-25(2,3)33-24(27)26-16(22-14-29-18-8-4-6-10-20(18)31-22)12-28-13-17(26)23-15-30-19-9-5-7-11-21(19)32-23/h4-15H,1-3H3
InChIKeyRDPSXBROCFKQFP-UHFFFAOYSA-N
MW447.44 g/mol
LogP5.56
Rot. Bonds2

About tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate

tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate (PubChem CID 16733219) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate
PubChem CID16733219
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Nametert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C2=COc3ccccc3O2)=COC=C1C1=COc2ccccc2O1
InChIInChI=1S/C25H21NO7/c1-25(2,3)33-24(27)26-16(22-14-29-18-8-4-6-10-20(18)31-22)12-28-13-17(26)23-15-30-19-9-5-7-11-21(19)32-23/h4-15H,1-3H3
InChIKeyRDPSXBROCFKQFP-UHFFFAOYSA-N
XLogP5.56
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate
CID 102520377
tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate
CID 172993655
tert-butyl 3-phenylpyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 135008725
tert-butyl 2,6-diphenyl-4H-pyridine-1-carboxylate
CID 11858652
4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate
CID 15467987
tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate
CID 16733346
tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate
CID 91014417
tert-butyl 2-ethenyl-3,5-diphenyl-1,4-oxazine-4-carboxylate
CID 16733689
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
2-(1,4-benzodioxin-3-yl)propan-2-ol
CID 14293568
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate (CID 16733219) is tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate is CC(C)(C)OC(=O)N1C(C2=COc3ccccc3O2)=COC=C1C1=COc2ccccc2O1.
What is the InChIKey of tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate?
The InChIKey is RDPSXBROCFKQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7/c1-25(2,3)33-24(27)26-16(22-14-29-18-8-4-6-10-20(18)31-22)12-28-13-17(26)23-15-30-19-9-5-7-11-21(19)32-23/h4-15H,1-3H3.
What are the key properties of tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate?
tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate has a molecular weight of 447.44 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 16733219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).