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

C15H14Br2O5 — CID 168598848

IUPAC5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1c(Br)cc(Br)cc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H14Br2O5/c1-4-20-12-8(5-9(16)7-11(12)17)6-10-13(18)21-15(2,3)22-14(10)19/h5-7H,4H2,1-3H3
InChIKeyJFXUTRHKSLQTKR-UHFFFAOYSA-N
MW434.08 g/mol
LogP3.83
Rot. Bonds3

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

5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598848) has the molecular formula C15H14Br2O5 and a molecular weight of 434.08 g/mol. Its IUPAC name is 5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598848
Molecular FormulaC15H14Br2O5
Molecular Weight434.08 g/mol
Exact Mass431.92
IUPAC Name5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1c(Br)cc(Br)cc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H14Br2O5/c1-4-20-12-8(5-9(16)7-11(12)17)6-10-13(18)21-15(2,3)22-14(10)19/h5-7H,4H2,1-3H3
InChIKeyJFXUTRHKSLQTKR-UHFFFAOYSA-N
XLogP3.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.08
LogP ≤ 53.83
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

(4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 126099457
5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598355
5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599401
1,5-dibromo-3-(2,2-dibromoethenyl)-2-ethoxybenzene
CID 130532004
5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600123
5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599377
(5E)-1-(3-chlorophenyl)-5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126050847
3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal
CID 79331302
ethyl 2-[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599399
5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600129
N-[(3,5-dibromo-2-ethoxyphenyl)methylidene]hydroxylamine
CID 75574757
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide
CID 168599825

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598848) is 5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1c(Br)cc(Br)cc1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is JFXUTRHKSLQTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2O5/c1-4-20-12-8(5-9(16)7-11(12)17)6-10-13(18)21-15(2,3)22-14(10)19/h5-7H,4H2,1-3H3.
What are the key properties of 5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 434.08 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).