ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate

C30H30N2O8 — CID 102520377

IUPACditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C=C(C2=COc3ccccc3O2)N(C(=O)OC(C)(C)C)C=C1C1=COc2ccccc2O1
InChIInChI=1S/C30H30N2O8/c1-29(2,3)39-27(33)31-15-20(26-18-36-22-12-8-10-14-24(22)38-26)32(28(34)40-30(4,5)6)16-19(31)25-17-35-21-11-7-9-13-23(21)37-25/h7-18H,1-6H3
InChIKeyNZRCSJOSQHJWMY-UHFFFAOYSA-N
MW546.58 g/mol
LogP6.78
Rot. Bonds2

About ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate

ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate (PubChem CID 102520377) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate
PubChem CID102520377
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Nameditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C=C(C2=COc3ccccc3O2)N(C(=O)OC(C)(C)C)C=C1C1=COc2ccccc2O1
InChIInChI=1S/C30H30N2O8/c1-29(2,3)39-27(33)31-15-20(26-18-36-22-12-8-10-14-24(22)38-26)32(28(34)40-30(4,5)6)16-19(31)25-17-35-21-11-7-9-13-23(21)37-25/h7-18H,1-6H3
InChIKeyNZRCSJOSQHJWMY-UHFFFAOYSA-N
XLogP6.78
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate
CID 16733219
tert-butyl 3-phenylpyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 135008725
2-(1,4-benzodioxin-3-yl)propan-2-ol
CID 14293568
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate
CID 141328929
tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate
CID 91014417
tert-butyl 1,3-benzodioxole-2-carboxylate
CID 175730772
tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate
CID 16733346
tert-butyl 2,5-bis[dimethyl(phenyl)silyl]pyrrole-1-carboxylate
CID 44552230
tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate
CID 139840287
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate
CID 15467987

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate (CID 102520377) is ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1C=C(C2=COc3ccccc3O2)N(C(=O)OC(C)(C)C)C=C1C1=COc2ccccc2O1.
What is the InChIKey of ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate?
The InChIKey is NZRCSJOSQHJWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O8/c1-29(2,3)39-27(33)31-15-20(26-18-36-22-12-8-10-14-24(22)38-26)32(28(34)40-30(4,5)6)16-19(31)25-17-35-21-11-7-9-13-23(21)37-25/h7-18H,1-6H3.
What are the key properties of ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate?
ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate has a molecular weight of 546.58 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate is sourced from PubChem (CID 102520377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).