5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H19ClO5 — CID 168598190

IUPAC5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1Cl
InChIInChI=1S/C17H19ClO5/c1-4-5-8-21-14-7-6-11(10-13(14)18)9-12-15(19)22-17(2,3)23-16(12)20/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyXGQZIUDGVDGUGJ-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.74
Rot. Bonds5

About 5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598190) has the molecular formula C17H19ClO5 and a molecular weight of 338.79 g/mol. Its IUPAC name is 5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598190
Molecular FormulaC17H19ClO5
Molecular Weight338.79 g/mol
Exact Mass338.09
IUPAC Name5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1Cl
InChIInChI=1S/C17H19ClO5/c1-4-5-8-21-14-7-6-11(10-13(14)18)9-12-15(19)22-17(2,3)23-16(12)20/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyXGQZIUDGVDGUGJ-UHFFFAOYSA-N
XLogP3.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.74
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': 'Aliphatic_long_chain', '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-[(3-chloro-4-hexoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598183
2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide
CID 168599937
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599908
(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 24761514
5-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599821
5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598088
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600374
5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598113
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 50884524
5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600129
5-[(3-ethoxy-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597943

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598190) is 5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCOc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1Cl.
What is the InChIKey of 5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XGQZIUDGVDGUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO5/c1-4-5-8-21-14-7-6-11(10-13(14)18)9-12-15(19)22-17(2,3)23-16(12)20/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 338.79 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).