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

C29H28F3N3O5 — CID 5036268

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

2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 5036268) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 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-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 5036268
• Molecular Formula: C29H28F3N3O5
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.20
• IUPAC Name: 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C29H28F3N3O5/c1-4-38-22-11-16(25-17(14-33)27(34)40-23-13-28(2,3)12-20(36)26(23)25)9-10-21(22)39-15-24(37)35-19-8-6-5-7-18(19)29(30,31)32/h5-11,25H,4,12-13,15,34H2,1-3H3,(H,35,37)
• InChIKey: ZJPPXEDGDBFOLF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 123.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	5.57
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-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 5036268) is 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

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-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.

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

The InChIKey is ZJPPXEDGDBFOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5/c1-4-38-22-11-16(25-17(14-33)27(34)40-23-13-28(2,3)12-20(36)26(23)25)9-10-21(22)39-15-24(37)35-19-8-6-5-7-18(19)29(30,31)32/h5-11,25H,4,12-13,15,34H2,1-3H3,(H,35,37).

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-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 555.55 g/mol, XLogP of 5.57, 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-ethoxyphenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5036268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).