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

C17H14F6O6 — CID 168599568

IUPAC5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C17H14F6O6/c1-15(2)28-12(24)9(13(25)29-15)6-8-4-5-10(11(7-8)26-3)27-17(22,23)14(18)16(19,20)21/h4-7,14H,1-3H3
InChIKeyWCQNYDPUPAXKNK-UHFFFAOYSA-N
MW428.28 g/mol
LogP3.79
Rot. Bonds5

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

5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599568) has the molecular formula C17H14F6O6 and a molecular weight of 428.28 g/mol. Its IUPAC name is 5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599568
Molecular FormulaC17H14F6O6
Molecular Weight428.28 g/mol
Exact Mass428.07
IUPAC Name5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C17H14F6O6/c1-15(2)28-12(24)9(13(25)29-15)6-8-4-5-10(11(7-8)26-3)27-17(22,23)14(18)16(19,20)21/h4-7,14H,1-3H3
InChIKeyWCQNYDPUPAXKNK-UHFFFAOYSA-N
XLogP3.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid
CID 168598545
5-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600371
3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
CID 168599325
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 168599833
2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598585
2,2-dimethyl-5-[(2,3,6-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168597747
5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599728
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123289031
5-[[4-methoxy-3-[(3-methoxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600103
5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597869
methyl (2E)-2-[(2Z)-2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926236

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599568) is 5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WCQNYDPUPAXKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6O6/c1-15(2)28-12(24)9(13(25)29-15)6-8-4-5-10(11(7-8)26-3)27-17(22,23)14(18)16(19,20)21/h4-7,14H,1-3H3.
What are the key properties of 5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 428.28 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).