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

C27H26BrN3O4 — CID 4274738

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

2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-2-methylphenyl)acetamide (PubChem CID 4274738) has the molecular formula C27H26BrN3O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is 2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-2-methylphenyl)acetamide
• PubChem CID: 4274738
• Molecular Formula: C27H26BrN3O4
• Molecular Weight: 536.43 g/mol
• Exact Mass: 535.11
• IUPAC Name: 2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-2-methylphenyl)acetamide
• SMILES: Cc1cc(Br)ccc1NC(=O)COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C27H26BrN3O4/c1-15-9-17(28)7-8-20(15)31-23(33)14-34-18-6-4-5-16(10-18)24-19(13-29)26(30)35-22-12-27(2,3)11-21(32)25(22)24/h4-10,24H,11-12,14,30H2,1-3H3,(H,31,33)
• InChIKey: NUBMFDPMFOKTIT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 114.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-2-methylphenyl)acetamide (CID 4274738) is 2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-2-methylphenyl)acetamide is Cc1cc(Br)ccc1NC(=O)COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1.

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

The InChIKey is NUBMFDPMFOKTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O4/c1-15-9-17(28)7-8-20(15)31-23(33)14-34-18-6-4-5-16(10-18)24-19(13-29)26(30)35-22-12-27(2,3)11-21(32)25(22)24/h4-10,24H,11-12,14,30H2,1-3H3,(H,31,33).

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

2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-2-methylphenyl)acetamide has a molecular weight of 536.43 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-2-methylphenyl)acetamide is sourced from PubChem (CID 4274738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).