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

C23H28BrNO7 — CID 168599243

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

2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-cyclohexylacetamide (PubChem CID 168599243) has the molecular formula C23H28BrNO7 and a molecular weight of 510.38 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-cyclohexylacetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-cyclohexylacetamide
• PubChem CID: 168599243
• Molecular Formula: C23H28BrNO7
• Molecular Weight: 510.38 g/mol
• Exact Mass: 509.10
• IUPAC Name: 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-cyclohexylacetamide
• SMILES: CCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Br)c1OCC(=O)NC1CCCCC1
• InChI: InChI=1S/C23H28BrNO7/c1-4-29-18-12-14(10-16-21(27)31-23(2,3)32-22(16)28)11-17(24)20(18)30-13-19(26)25-15-8-6-5-7-9-15/h10-12,15H,4-9,13H2,1-3H3,(H,25,26)
• InChIKey: FYQYZEDYHKHJOU-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.38
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

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]-N-cyclohexylacetamide?

The IUPAC name of 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-cyclohexylacetamide (CID 168599243) is 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-cyclohexylacetamide.

What is the SMILES notation for 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-cyclohexylacetamide?

The canonical SMILES for 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-cyclohexylacetamide is CCOc1cc(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-ethoxyphenoxy]-N-cyclohexylacetamide?

The InChIKey is FYQYZEDYHKHJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO7/c1-4-29-18-12-14(10-16-21(27)31-23(2,3)32-22(16)28)11-17(24)20(18)30-13-19(26)25-15-8-6-5-7-9-15/h10-12,15H,4-9,13H2,1-3H3,(H,25,26).

What are the key properties of 2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-cyclohexylacetamide?

2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-cyclohexylacetamide has a molecular weight of 510.38 g/mol, XLogP of 3.89, 7 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]-N-cyclohexylacetamide is sourced from PubChem (CID 168599243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).