2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one

C28H20F2O4 — CID 171601600

IUPAC2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one
SMILESC=Cc1ccc(COc2c3c(cc4ccccc24)OC(C)(c2cc(F)cc(F)c2)OC3=O)cc1
InChIInChI=1S/C28H20F2O4/c1-3-17-8-10-18(11-9-17)16-32-26-23-7-5-4-6-19(23)12-24-25(26)27(31)34-28(2,33-24)20-13-21(29)15-22(30)14-20/h3-15H,1,16H2,2H3
InChIKeyIBUWQSYQFNRVKI-UHFFFAOYSA-N
MW458.46 g/mol
LogP6.76
Rot. Bonds5

About 2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one

2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one (PubChem CID 171601600) has the molecular formula C28H20F2O4 and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one
PubChem CID171601600
Molecular FormulaC28H20F2O4
Molecular Weight458.46 g/mol
Exact Mass458.13
IUPAC Name2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one
SMILESC=Cc1ccc(COc2c3c(cc4ccccc24)OC(C)(c2cc(F)cc(F)c2)OC3=O)cc1
InChIInChI=1S/C28H20F2O4/c1-3-17-8-10-18(11-9-17)16-32-26-23-7-5-4-6-19(23)12-24-25(26)27(31)34-28(2,33-24)20-13-21(29)15-22(30)14-20/h3-15H,1,16H2,2H3
InChIKeyIBUWQSYQFNRVKI-UHFFFAOYSA-N
XLogP6.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-[(3,5-difluorophenoxy)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597979
2,2-dimethyl-5-(phenylmethoxymethyl)benzo[g][1,3]benzodioxin-4-one
CID 134847146
5-ethenyl-2-(4-fluorophenyl)-2-methyl-1,3-benzodioxin-4-one
CID 171601580
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598234
4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorophenol
CID 140941316
1,2,3,4,5-pentachloro-6-[(4-ethenylphenyl)methoxy]benzene
CID 14232060
2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one
CID 134846451
4,5,6-tris[(4-ethenylphenyl)methoxy]triazine
CID 171473025
4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 59554726
(4-ethenylphenyl)methoxy-dimethoxy-methylsilane
CID 154075116
N-[4-[4-[(4-ethenylphenyl)methoxy]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59306565
5-[[4-[(4-hydroxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143798930

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one?
The IUPAC name of 2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one (CID 171601600) is 2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one.
What is the SMILES notation for 2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one?
The canonical SMILES for 2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one is C=Cc1ccc(COc2c3c(cc4ccccc24)OC(C)(c2cc(F)cc(F)c2)OC3=O)cc1.
What is the InChIKey of 2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one?
The InChIKey is IBUWQSYQFNRVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2O4/c1-3-17-8-10-18(11-9-17)16-32-26-23-7-5-4-6-19(23)12-24-25(26)27(31)34-28(2,33-24)20-13-21(29)15-22(30)14-20/h3-15H,1,16H2,2H3.
What are the key properties of 2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one?
2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one has a molecular weight of 458.46 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-5-[(4-ethenylphenyl)methoxy]-2-methylbenzo[g][1,3]benzodioxin-4-one is sourced from PubChem (CID 171601600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).