2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide

C22H20BrNO7 — CID 168599419

IUPAC2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Br)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C22H20BrNO7/c1-22(2)30-20(26)15(21(27)31-22)9-13-10-16(23)19(17(11-13)28-3)29-12-18(25)24-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,24,25)
InChIKeyAAIWMKMWEFKHJW-UHFFFAOYSA-N
MW490.31 g/mol
LogP3.69
Rot. Bonds6

About 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide

2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 168599419) has the molecular formula C22H20BrNO7 and a molecular weight of 490.31 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
PubChem CID168599419
Molecular FormulaC22H20BrNO7
Molecular Weight490.31 g/mol
Exact Mass489.04
IUPAC Name2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Br)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C22H20BrNO7/c1-22(2)30-20(26)15(21(27)31-22)9-13-10-16(23)19(17(11-13)28-3)29-12-18(25)24-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,24,25)
InChIKeyAAIWMKMWEFKHJW-UHFFFAOYSA-N
XLogP3.69
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.31
LogP ≤ 53.69
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-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 2937458
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-methoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126198864
2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 1290359
2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126223740
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126050648
3-[5-[[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3601318
2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126230762
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 19578233
2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 21378039
2-[2-bromo-6-methoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 21378040
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 19578086

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-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide (CID 168599419) is 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide is COc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Br)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is AAIWMKMWEFKHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO7/c1-22(2)30-20(26)15(21(27)31-22)9-13-10-16(23)19(17(11-13)28-3)29-12-18(25)24-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide?
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 490.31 g/mol, XLogP of 3.69, 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-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 168599419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).