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

C17H16N2O5 — CID 168598695

IUPAC5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCc1nnc(-c2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2)o1
InChIInChI=1S/C17H16N2O5/c1-4-13-18-19-14(22-13)11-7-5-10(6-8-11)9-12-15(20)23-17(2,3)24-16(12)21/h5-9H,4H2,1-3H3
InChIKeyFLPHPFKEEDBTNI-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.52
Rot. Bonds3

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

5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598695) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598695
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCc1nnc(-c2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2)o1
InChIInChI=1S/C17H16N2O5/c1-4-13-18-19-14(22-13)11-7-5-10(6-8-11)9-12-15(20)23-17(2,3)24-16(12)21/h5-9H,4H2,1-3H3
InChIKeyFLPHPFKEEDBTNI-UHFFFAOYSA-N
XLogP2.52
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.52
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-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598715
2-ethyl-5-phenyl-1,3,4-oxadiazole
CID 12520828
5-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl]pyridine-3-carbonitrile
CID 168600206
5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600311
N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]formamide
CID 168653438
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
4-hydroxybenzaldehyde;5-[(4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 159254163
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598234
5-[(3-ethoxy-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597943
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide
CID 168599103

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598695) is 5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCc1nnc(-c2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2)o1.
What is the InChIKey of 5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is FLPHPFKEEDBTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-4-13-18-19-14(22-13)11-7-5-10(6-8-11)9-12-15(20)23-17(2,3)24-16(12)21/h5-9H,4H2,1-3H3.
What are the key properties of 5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 328.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).