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

C26H23Cl2N3O4 — CID 3960649

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

2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide (PubChem CID 3960649) has the molecular formula C26H23Cl2N3O4 and a molecular weight of 512.39 g/mol. Its IUPAC name is 2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
• PubChem CID: 3960649
• Molecular Formula: C26H23Cl2N3O4
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.11
• IUPAC Name: 2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1OCC(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C26H23Cl2N3O4/c1-26(2)10-18(32)23-20(11-26)35-25(30)15(12-29)22(23)14-6-3-4-9-19(14)34-13-21(33)31-17-8-5-7-16(27)24(17)28/h3-9,22H,10-11,13,30H2,1-2H3,(H,31,33)
• InChIKey: DCGJQZOWEWVEKP-UHFFFAOYSA-N
• XLogP: 5.46
• 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	512.39
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide (CID 3960649) is 2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1OCC(=O)Nc1cccc(Cl)c1Cl.

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

The InChIKey is DCGJQZOWEWVEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c1-26(2)10-18(32)23-20(11-26)35-25(30)15(12-29)22(23)14-6-3-4-9-19(14)34-13-21(33)31-17-8-5-7-16(27)24(17)28/h3-9,22H,10-11,13,30H2,1-2H3,(H,31,33).

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

2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide has a molecular weight of 512.39 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide is sourced from PubChem (CID 3960649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).