2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione

C16H17FO4 — CID 2275008

IUPAC2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCCCCC1(C)OC(=O)C(=Cc2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C16H17FO4/c1-3-4-9-16(2)20-14(18)13(15(19)21-16)10-11-5-7-12(17)8-6-11/h5-8,10H,3-4,9H2,1-2H3/b13-10-
InChIKeyXKZZMVMLUBNQNU-RAXLEYEMSA-N
MW292.31 g/mol
LogP3.22
Rot. Bonds4

About 2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione

2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 2275008) has the molecular formula C16H17FO4 and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
PubChem CID2275008
Molecular FormulaC16H17FO4
Molecular Weight292.31 g/mol
Exact Mass292.11
IUPAC Name2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCCCCC1(C)OC(=O)C(=Cc2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C16H17FO4/c1-3-4-9-16(2)20-14(18)13(15(19)21-16)10-11-5-7-12(17)8-6-11/h5-8,10H,3-4,9H2,1-2H3/b13-10-
InChIKeyXKZZMVMLUBNQNU-RAXLEYEMSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Diethyl cinnamylidenemalonate
CID 1811609
Dimethyl 2-[(4-fluorophenyl)methylidene]propanedioate
CID 11020935
Dimethyl 2-[(2-fluorophenyl)methylidene]propanedioate
CID 11085821
Diethyl 2-[(4-fluorophenyl)methylene]malonate
CID 2765866
Dimethyl [(2,4-difluorophenyl)methylidene]propanedioate
CID 71456485
5-(4-Fluorobenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 367068
5-Benzylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 599888
Dimethyl 2-[(3-fluorophenyl)methylidene]propanedioate
CID 71452986
Diethylmalonate,2-F benzal
CID 367436
5-Benzylidene-2-methyl-2-phenyl-1,3-dioxane-4,6-dione
CID 846139
2,2-Dimethyl-5-(3-phenyl-2-propenylidene)-1,3-dioxane-4,6-dione
CID 1478265
ethyl (2Z)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388610

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione (CID 2275008) is 2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione is CCCCC1(C)OC(=O)C(=Cc2ccc(F)cc2)C(=O)O1.
What is the InChIKey of 2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is XKZZMVMLUBNQNU-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H17FO4/c1-3-4-9-16(2)20-14(18)13(15(19)21-16)10-11-5-7-12(17)8-6-11/h5-8,10H,3-4,9H2,1-2H3/b13-10-.
What are the key properties of 2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione?
2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 292.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2275008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).