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

C22H18N2O6 — CID 168599645

IUPAC2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccc(-c3noc(COc4ccccc4)n3)c2)C(=O)O1
InChIInChI=1S/C22H18N2O6/c1-22(2)28-20(25)17(21(26)29-22)12-14-7-6-8-15(11-14)19-23-18(30-24-19)13-27-16-9-4-3-5-10-16/h3-12H,13H2,1-2H3
InChIKeyJWHNBLJKBJTRLC-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.54
Rot. Bonds5

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

2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168599645) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168599645
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccc(-c3noc(COc4ccccc4)n3)c2)C(=O)O1
InChIInChI=1S/C22H18N2O6/c1-22(2)28-20(25)17(21(26)29-22)12-14-7-6-8-15(11-14)19-23-18(30-24-19)13-27-16-9-4-3-5-10-16/h3-12H,13H2,1-2H3
InChIKeyJWHNBLJKBJTRLC-UHFFFAOYSA-N
XLogP3.54
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 30029174
5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599652
4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 97058054
2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804
3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 6461904
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 3549434
5-[(4-ethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8895405
1-[3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 112787991
5-[[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598093
N-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetamide
CID 17427274
(E)-3-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 29018302

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168599645) is 2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cccc(-c3noc(COc4ccccc4)n3)c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is JWHNBLJKBJTRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-22(2)28-20(25)17(21(26)29-22)12-14-7-6-8-15(11-14)19-23-18(30-24-19)13-27-16-9-4-3-5-10-16/h3-12H,13H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 406.39 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).