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

C18H17NO5 — CID 168600311

IUPAC5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1noc(C)c1-c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C18H17NO5/c1-10-15(11(2)24-19-10)13-7-5-12(6-8-13)9-14-16(20)22-18(3,4)23-17(14)21/h5-9H,1-4H3
InChIKeyGMYMWHADCAIZPU-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.18
Rot. Bonds2

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

5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168600311) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168600311
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1noc(C)c1-c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C18H17NO5/c1-10-15(11(2)24-19-10)13-7-5-12(6-8-13)9-14-16(20)22-18(3,4)23-17(14)21/h5-9H,1-4H3
InChIKeyGMYMWHADCAIZPU-UHFFFAOYSA-N
XLogP3.18
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(3,5-dimethyl-1,2-oxazol-4-yl)benzaldehyde
CID 51063711
3,5-dimethyl-4-(4-methylphenyl)-1,2-oxazole;ethane
CID 142046789
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123289031
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
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
4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
4-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]phenyl]-3,5-dimethyl-1,2-oxazole
CID 91804006
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-propylphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598319
6-(3,5-dimethyl-1,2-oxazol-4-yl)-4,4,8-trimethyl-1H-3,1-benzoxazin-2-one
CID 11694890
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600374
3,5-dimethyl-4-(4-propan-2-ylphenyl)-1,2-oxazole
CID 58670338

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168600311) is 5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1noc(C)c1-c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GMYMWHADCAIZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-10-15(11(2)24-19-10)13-7-5-12(6-8-13)9-14-16(20)22-18(3,4)23-17(14)21/h5-9H,1-4H3.
What are the key properties of 5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 327.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168600311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).