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

C22H20BrNO6 — CID 168599332

IUPAC2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C22H20BrNO6/c1-13-4-7-16(8-5-13)24-19(25)12-28-18-9-6-15(23)10-14(18)11-17-20(26)29-22(2,3)30-21(17)27/h4-11H,12H2,1-3H3,(H,24,25)
InChIKeyCENDTEBLJMWRLU-UHFFFAOYSA-N
MW474.31 g/mol
LogP3.99
Rot. Bonds5

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

2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 168599332) has the molecular formula C22H20BrNO6 and a molecular weight of 474.31 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID168599332
Molecular FormulaC22H20BrNO6
Molecular Weight474.31 g/mol
Exact Mass473.05
IUPAC Name2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C22H20BrNO6/c1-13-4-7-16(8-5-13)24-19(25)12-28-18-9-6-15(23)10-14(18)11-17-20(26)29-22(2,3)30-21(17)27/h4-11H,12H2,1-3H3,(H,24,25)
InChIKeyCENDTEBLJMWRLU-UHFFFAOYSA-N
XLogP3.99
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 168599385
2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19619528
2-[4-bromo-2-[(Z)-hydroxyiminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 40596480
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126056580
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126050456
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-[4-bromo-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4552914
2-(4-bromo-2-formylphenoxy)-N-(3-methylphenyl)acetamide
CID 975229
N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126169911
2-[4-bromo-2-[(2,5-dimethylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126206286
2-[4-bromo-2-[(2,4-dimethylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126221517
2-[4-bromo-2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126265932

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 168599332) is 2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is CENDTEBLJMWRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO6/c1-13-4-7-16(8-5-13)24-19(25)12-28-18-9-6-15(23)10-14(18)11-17-20(26)29-22(2,3)30-21(17)27/h4-11H,12H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 474.31 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 168599332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).