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

C19H22Br2O6 — CID 168599377

IUPAC5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCOc1c(OCC)cc(C=C2C(=O)OC(C)(C)OC2=O)c(Br)c1Br
InChIInChI=1S/C19H22Br2O6/c1-5-7-8-25-16-13(24-6-2)10-11(14(20)15(16)21)9-12-17(22)26-19(3,4)27-18(12)23/h9-10H,5-8H2,1-4H3
InChIKeyWMCXROAWUNCTKK-UHFFFAOYSA-N
MW506.19 g/mol
LogP5.01
Rot. Bonds7

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

5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599377) has the molecular formula C19H22Br2O6 and a molecular weight of 506.19 g/mol. Its IUPAC name is 5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599377
Molecular FormulaC19H22Br2O6
Molecular Weight506.19 g/mol
Exact Mass503.98
IUPAC Name5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCOc1c(OCC)cc(C=C2C(=O)OC(C)(C)OC2=O)c(Br)c1Br
InChIInChI=1S/C19H22Br2O6/c1-5-7-8-25-16-13(24-6-2)10-11(14(20)15(16)21)9-12-17(22)26-19(3,4)27-18(12)23/h9-10H,5-8H2,1-4H3
InChIKeyWMCXROAWUNCTKK-UHFFFAOYSA-N
XLogP5.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.19
LogP ≤ 55.01
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': 'Aliphatic_long_chain', '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-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599401
5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598088
5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598848
5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599884
5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600129
5-[(4-butoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599371
ethyl 2-[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599399
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide
CID 168599825
N-[(2,3-dibromo-5-ethoxy-4-propoxyphenyl)methylidene]hydroxylamine
CID 57360359
5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598355
2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 168599265
5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599354

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599377) is 5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCOc1c(OCC)cc(C=C2C(=O)OC(C)(C)OC2=O)c(Br)c1Br.
What is the InChIKey of 5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WMCXROAWUNCTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Br2O6/c1-5-7-8-25-16-13(24-6-2)10-11(14(20)15(16)21)9-12-17(22)26-19(3,4)27-18(12)23/h9-10H,5-8H2,1-4H3.
What are the key properties of 5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 506.19 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).