2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one

C23H18F6O4 — CID 72669548

IUPAC2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one
SMILESCCOC1(C)OC(=Cc2ccc(C(F)(F)F)cc2)C(=O)C(=Cc2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C23H18F6O4/c1-3-31-21(2)32-18(12-14-4-8-16(9-5-14)22(24,25)26)20(30)19(33-21)13-15-6-10-17(11-7-15)23(27,28)29/h4-13H,3H2,1-2H3
InChIKeyZZTQIWKWZAHJQJ-UHFFFAOYSA-N
MW472.38 g/mol
LogP6.43
Rot. Bonds4

About 2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one

2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one (PubChem CID 72669548) has the molecular formula C23H18F6O4 and a molecular weight of 472.38 g/mol. Its IUPAC name is 2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one.

Molecular Properties

Compound Name2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one
PubChem CID72669548
Molecular FormulaC23H18F6O4
Molecular Weight472.38 g/mol
Exact Mass472.11
IUPAC Name2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one
SMILESCCOC1(C)OC(=Cc2ccc(C(F)(F)F)cc2)C(=O)C(=Cc2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C23H18F6O4/c1-3-31-21(2)32-18(12-14-4-8-16(9-5-14)22(24,25)26)20(30)19(33-21)13-15-6-10-17(11-7-15)23(27,28)29/h4-13H,3H2,1-2H3
InChIKeyZZTQIWKWZAHJQJ-UHFFFAOYSA-N
XLogP6.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one
CID 5387558
(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
2-Ethoxy-4,6-bis[(4-fluorophenyl)methylidene]-2-methyl-1,3-dioxan-5-one
CID 72669485
(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
(4Z)-2-methyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one
CID 160663185
1,5-Diphenyl-2-(2,2,2-trifluoroethoxy)penta-1,4-dien-3-one;bis(palladium)
CID 176011666
(4Z,6Z)-2,2-dimethyl-4,6-bis[(4-methylphenyl)methylidene]-1,3-dioxan-5-one
CID 101867689
(E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 56600823
(4Z,6Z)-4,6-bis[(4-fluorophenyl)methylidene]-2-methoxy-2-methyl-1,3-dioxan-5-one
CID 132938405
1,5-Diphenyl-2-(2,2,2-trifluoroethoxy)penta-1,4-dien-3-one
CID 176011667

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one?
The IUPAC name of 2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one (CID 72669548) is 2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one.
What is the SMILES notation for 2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one?
The canonical SMILES for 2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one is CCOC1(C)OC(=Cc2ccc(C(F)(F)F)cc2)C(=O)C(=Cc2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of 2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one?
The InChIKey is ZZTQIWKWZAHJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6O4/c1-3-31-21(2)32-18(12-14-4-8-16(9-5-14)22(24,25)26)20(30)19(33-21)13-15-6-10-17(11-7-15)23(27,28)29/h4-13H,3H2,1-2H3.
What are the key properties of 2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one?
2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one has a molecular weight of 472.38 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-methyl-4,6-bis[[4-(trifluoromethyl)phenyl]methylidene]-1,3-dioxan-5-one is sourced from PubChem (CID 72669548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).