5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H21FO5 — CID 168597915

IUPAC5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCC(C)OCc1cc(F)ccc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H21FO5/c1-5-11(2)22-10-13-8-14(19)7-6-12(13)9-15-16(20)23-18(3,4)24-17(15)21/h6-9,11H,5,10H2,1-4H3
InChIKeySUICRCXJINGVIZ-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.36
Rot. Bonds5

About 5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168597915) has the molecular formula C18H21FO5 and a molecular weight of 336.36 g/mol. Its IUPAC name is 5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168597915
Molecular FormulaC18H21FO5
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCC(C)OCc1cc(F)ccc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H21FO5/c1-5-11(2)22-10-13-8-14(19)7-6-12(13)9-15-16(20)23-18(3,4)24-17(15)21/h6-9,11H,5,10H2,1-4H3
InChIKeySUICRCXJINGVIZ-UHFFFAOYSA-N
XLogP3.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[2-(azepan-1-ylmethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597928
5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598355
2-ethyl-1,4-difluorobenzene;5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 142948102
5-[[4-(difluoromethyl)-2,5-difluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598914
2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 2733006
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598234
1-(butan-2-yloxymethyl)-3,5-difluorobenzene
CID 169144381
5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598965
5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599752
5-[[2-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598014
5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598408
5-[[2-(2-hydroxyethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600128

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168597915) is 5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCC(C)OCc1cc(F)ccc1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SUICRCXJINGVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO5/c1-5-11(2)22-10-13-8-14(19)7-6-12(13)9-15-16(20)23-18(3,4)24-17(15)21/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 336.36 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168597915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).