2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide

C17H18BrNO7 — CID 168599825

IUPAC2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Br)c1OCC(N)=O
InChIInChI=1S/C17H18BrNO7/c1-4-23-12-7-9(6-11(18)14(12)24-8-13(19)20)5-10-15(21)25-17(2,3)26-16(10)22/h5-7H,4,8H2,1-3H3,(H2,19,20)
InChIKeyJJJWXJWMFQEZIU-UHFFFAOYSA-N
MW428.24 g/mol
LogP1.93
Rot. Bonds6

About 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide

2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide (PubChem CID 168599825) has the molecular formula C17H18BrNO7 and a molecular weight of 428.24 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide
PubChem CID168599825
Molecular FormulaC17H18BrNO7
Molecular Weight428.24 g/mol
Exact Mass427.03
IUPAC Name2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Br)c1OCC(N)=O
InChIInChI=1S/C17H18BrNO7/c1-4-23-12-7-9(6-11(18)14(12)24-8-13(19)20)5-10-15(21)25-17(2,3)26-16(10)22/h5-7H,4,8H2,1-3H3,(H2,19,20)
InChIKeyJJJWXJWMFQEZIU-UHFFFAOYSA-N
XLogP1.93
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-cyclohexylacetamide
CID 168599243
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 168599410
2-[2-bromo-6-ethoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126223778
5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599884
2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 19581397
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 168599419
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]acetamide
CID 126233017
ethyl 2-[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599399
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 19578233
ethyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168599369
ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 6163934
2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide
CID 168599937

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide?
The IUPAC name of 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide (CID 168599825) is 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide?
The canonical SMILES for 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide is CCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Br)c1OCC(N)=O.
What is the InChIKey of 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide?
The InChIKey is JJJWXJWMFQEZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO7/c1-4-23-12-7-9(6-11(18)14(12)24-8-13(19)20)5-10-15(21)25-17(2,3)26-16(10)22/h5-7H,4,8H2,1-3H3,(H2,19,20).
What are the key properties of 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide?
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide has a molecular weight of 428.24 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide is sourced from PubChem (CID 168599825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).