2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione

C17H14N2O5 — CID 168598826

IUPAC2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccc(Oc3cnccn3)c2)C(=O)O1
InChIInChI=1S/C17H14N2O5/c1-17(2)23-15(20)13(16(21)24-17)9-11-4-3-5-12(8-11)22-14-10-18-6-7-19-14/h3-10H,1-2H3
InChIKeyCUUCFONDFMIZSV-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.49
Rot. Bonds3

About 2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168598826) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168598826
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccc(Oc3cnccn3)c2)C(=O)O1
InChIInChI=1S/C17H14N2O5/c1-17(2)23-15(20)13(16(21)24-17)9-11-4-3-5-12(8-11)22-14-10-18-6-7-19-14/h3-10H,1-2H3
InChIKeyCUUCFONDFMIZSV-UHFFFAOYSA-N
XLogP2.49
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804
5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599926
5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599652
2-(3-iodophenoxy)pyrazine
CID 60644113
1,3-dimethyl-5-[(4-pyrazin-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5180149
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate
CID 168599708
ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate
CID 168599498
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599704
5-[[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598093
2-(4-pyrazin-2-yloxyphenoxy)pyrazine
CID 101444877
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 3-pyrazin-2-yloxybenzoate
CID 99809622
2-amino-5-pyrazin-2-yloxybenzoic acid
CID 43378405

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione (CID 168598826) is 2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cccc(Oc3cnccn3)c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is CUUCFONDFMIZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-17(2)23-15(20)13(16(21)24-17)9-11-4-3-5-12(8-11)22-14-10-18-6-7-19-14/h3-10H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 326.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).