2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione

C16H14N2O5 — CID 168598715

IUPAC2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1nnc(-c2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2)o1
InChIInChI=1S/C16H14N2O5/c1-9-17-18-13(21-9)11-6-4-10(5-7-11)8-12-14(19)22-16(2,3)23-15(12)20/h4-8H,1-3H3
InChIKeyMUHRDMQABDJYSY-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.26
Rot. Bonds2

About 2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168598715) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168598715
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1nnc(-c2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2)o1
InChIInChI=1S/C16H14N2O5/c1-9-17-18-13(21-9)11-6-4-10(5-7-11)8-12-14(19)22-16(2,3)23-15(12)20/h4-8H,1-3H3
InChIKeyMUHRDMQABDJYSY-UHFFFAOYSA-N
XLogP2.26
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.26
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

5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598695
2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537513
5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600311
2-methyl-5-[4-(2-phenylethenyl)phenyl]-1,3,4-oxadiazole
CID 59957450
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123289031
5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile
CID 168600206
2,2-dimethyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 59948194
2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598319
4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 159254163
2,2-dimethyl-5-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 71306554
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599696

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168598715) is 2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione is Cc1nnc(-c2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2)o1.
What is the InChIKey of 2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is MUHRDMQABDJYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-9-17-18-13(21-9)11-6-4-10(5-7-11)8-12-14(19)22-16(2,3)23-15(12)20/h4-8H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 314.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).