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

C17H18F2O5 — CID 168598088

IUPAC5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCOc1c(F)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1F
InChIInChI=1S/C17H18F2O5/c1-4-5-6-22-14-12(18)8-10(9-13(14)19)7-11-15(20)23-17(2,3)24-16(11)21/h7-9H,4-6H2,1-3H3
InChIKeyIARIBMSHGVVWFQ-UHFFFAOYSA-N
MW340.32 g/mol
LogP3.36
Rot. Bonds5

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

5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598088) has the molecular formula C17H18F2O5 and a molecular weight of 340.32 g/mol. Its IUPAC name is 5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598088
Molecular FormulaC17H18F2O5
Molecular Weight340.32 g/mol
Exact Mass340.11
IUPAC Name5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCOc1c(F)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1F
InChIInChI=1S/C17H18F2O5/c1-4-5-6-22-14-12(18)8-10(9-13(14)19)7-11-15(20)23-17(2,3)24-16(11)21/h7-9H,4-6H2,1-3H3
InChIKeyIARIBMSHGVVWFQ-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 ≤ 500340.32
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': '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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598088) is 5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCOc1c(F)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1F.
What is the InChIKey of 5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IARIBMSHGVVWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2O5/c1-4-5-6-22-14-12(18)8-10(9-13(14)19)7-11-15(20)23-17(2,3)24-16(11)21/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 340.32 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-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).