2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide

C28H28BrN3O5 — CID 3972545

About 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide

2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 3972545) has the molecular formula C28H28BrN3O5 and a molecular weight of 566.45 g/mol. Its IUPAC name is 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
• PubChem CID: 3972545
• Molecular Formula: C28H28BrN3O5
• Molecular Weight: 566.45 g/mol
• Exact Mass: 565.12
• IUPAC Name: 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C28H28BrN3O5/c1-4-35-21-11-16(10-19(29)26(21)36-15-23(34)32-17-8-6-5-7-9-17)24-18(14-30)27(31)37-22-13-28(2,3)12-20(33)25(22)24/h5-11,24H,4,12-13,15,31H2,1-3H3,(H,32,34)
• InChIKey: ZXRTXXQUWXQDOF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 123.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.45
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide (CID 3972545) is 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide?

The InChIKey is ZXRTXXQUWXQDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O5/c1-4-35-21-11-16(10-19(29)26(21)36-15-23(34)32-17-8-6-5-7-9-17)24-18(14-30)27(31)37-22-13-28(2,3)12-20(33)25(22)24/h5-11,24H,4,12-13,15,31H2,1-3H3,(H,32,34).

What are the key properties of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide?

2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 566.45 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 3972545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).