(4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one

C13H11F3O3 — CID 160663185

IUPAC(4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one
SMILESCC1OCC(=O)/C(=C/c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C13H11F3O3/c1-8-18-7-11(17)12(19-8)6-9-2-4-10(5-3-9)13(14,15)16/h2-6,8H,7H2,1H3/b12-6-
InChIKeyRLYDGSWWNVPLGX-SDQBBNPISA-N
MW272.22 g/mol
LogP3.01
Rot. Bonds1

About (4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one

(4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one (PubChem CID 160663185) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is (4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one
PubChem CID160663185
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name(4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one
SMILESCC1OCC(=O)/C(=C/c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C13H11F3O3/c1-8-18-7-11(17)12(19-8)6-9-2-4-10(5-3-9)13(14,15)16/h2-6,8H,7H2,1H3/b12-6-
InChIKeyRLYDGSWWNVPLGX-SDQBBNPISA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1,1-dimethoxy-4-phenylbut-3-en-2-one
CID 12243178
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
5-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one
CID 139217028
(E)-1-(5-methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 20692855
(4Z,6Z)-2-ethoxy-4,6-bis[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxan-5-one
CID 60163132
(4Z,6Z)-2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one
CID 60163266
1-Hydroxy-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 66875445
2-Ethoxy-4,6-bis[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxan-5-one
CID 72669485
2-Ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one
CID 72669548
1-(5-Methylsulfanyl-1,3-dioxan-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 73696985
(4Z,6Z)-2-ethoxy-2-methyl-4-[(4-methylphenyl)methylidene]-6-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one
CID 89910774
(4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxan-5-one
CID 153909954

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one?
The IUPAC name of (4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one (CID 160663185) is (4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one.
What is the SMILES notation for (4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one?
The canonical SMILES for (4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one is CC1OCC(=O)/C(=C/c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of (4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one?
The InChIKey is RLYDGSWWNVPLGX-SDQBBNPISA-N. The full InChI is InChI=1S/C13H11F3O3/c1-8-18-7-11(17)12(19-8)6-9-2-4-10(5-3-9)13(14,15)16/h2-6,8H,7H2,1H3/b12-6-.
What are the key properties of (4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one?
(4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one has a molecular weight of 272.22 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one is sourced from PubChem (CID 160663185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).