2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one

C26H21F3O4 — CID 163207670

IUPAC2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2c(/C=C/c3ccc(C(F)(F)F)cc3)cc(OCc3ccccc3)cc2O1
InChIInChI=1S/C26H21F3O4/c1-25(2)32-22-15-21(31-16-18-6-4-3-5-7-18)14-19(23(22)24(30)33-25)11-8-17-9-12-20(13-10-17)26(27,28)29/h3-15H,16H2,1-2H3/b11-8+
InChIKeyXEXWAVWIYMRQQY-DHZHZOJOSA-N
MW454.44 g/mol
LogP6.74
Rot. Bonds5

About 2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one

2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one (PubChem CID 163207670) has the molecular formula C26H21F3O4 and a molecular weight of 454.44 g/mol. Its IUPAC name is 2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one
PubChem CID163207670
Molecular FormulaC26H21F3O4
Molecular Weight454.44 g/mol
Exact Mass454.14
IUPAC Name2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2c(/C=C/c3ccc(C(F)(F)F)cc3)cc(OCc3ccccc3)cc2O1
InChIInChI=1S/C26H21F3O4/c1-25(2)32-22-15-21(31-16-18-6-4-3-5-7-18)14-19(23(22)24(30)33-25)11-8-17-9-12-20(13-10-17)26(27,28)29/h3-15H,16H2,1-2H3/b11-8+
InChIKeyXEXWAVWIYMRQQY-DHZHZOJOSA-N
XLogP6.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
5-[[4-[(3,5-difluorophenoxy)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597979
2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598441
2,2-dimethyl-5-(phenylmethoxymethyl)benzo[g][1,3]benzodioxin-4-one
CID 134847146
2,2-dimethyl-5-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168597904
2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one
CID 134846451
1,3-bis(phenylmethoxy)-5-[2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 53395274
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
5-[[4-[(4-hydroxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143798930
methyl 2-[2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 175426334
methyl 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 163207609
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598234

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one?
The IUPAC name of 2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one (CID 163207670) is 2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one?
The canonical SMILES for 2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one is CC1(C)OC(=O)c2c(/C=C/c3ccc(C(F)(F)F)cc3)cc(OCc3ccccc3)cc2O1.
What is the InChIKey of 2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one?
The InChIKey is XEXWAVWIYMRQQY-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H21F3O4/c1-25(2)32-22-15-21(31-16-18-6-4-3-5-7-18)14-19(23(22)24(30)33-25)11-8-17-9-12-20(13-10-17)26(27,28)29/h3-15H,16H2,1-2H3/b11-8+.
What are the key properties of 2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one?
2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one has a molecular weight of 454.44 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-phenylmethoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzodioxin-4-one is sourced from PubChem (CID 163207670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).