5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H17BrO5 — CID 168599652

IUPAC5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccc(OCc3ccccc3Br)c2)C(=O)O1
InChIInChI=1S/C20H17BrO5/c1-20(2)25-18(22)16(19(23)26-20)11-13-6-5-8-15(10-13)24-12-14-7-3-4-9-17(14)21/h3-11H,12H2,1-2H3
InChIKeyFFOXJUNRWBSOFT-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.25
Rot. Bonds4

About 5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599652) has the molecular formula C20H17BrO5 and a molecular weight of 417.26 g/mol. Its IUPAC name is 5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599652
Molecular FormulaC20H17BrO5
Molecular Weight417.26 g/mol
Exact Mass416.03
IUPAC Name5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccc(OCc3ccccc3Br)c2)C(=O)O1
InChIInChI=1S/C20H17BrO5/c1-20(2)25-18(22)16(19(23)26-20)11-13-6-5-8-15(10-13)24-12-14-7-3-4-9-17(14)21/h3-11H,12H2,1-2H3
InChIKeyFFOXJUNRWBSOFT-UHFFFAOYSA-N
XLogP4.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598093
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664600
2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672805
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19671263
2,2-dimethyl-5-[[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599645
ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate
CID 168599498
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666965
2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598826
4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 4035773
5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599926

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599652) is 5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cccc(OCc3ccccc3Br)c2)C(=O)O1.
What is the InChIKey of 5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is FFOXJUNRWBSOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO5/c1-20(2)25-18(22)16(19(23)26-20)11-13-6-5-8-15(10-13)24-12-14-7-3-4-9-17(14)21/h3-11H,12H2,1-2H3.
What are the key properties of 5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 417.26 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).