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

C26H24ClN3O4 — CID 4602055

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

2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chlorophenyl)acetamide (PubChem CID 4602055) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 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-(3-chlorophenyl)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-(3-chlorophenyl)acetamide
• PubChem CID: 4602055
• Molecular Formula: C26H24ClN3O4
• Molecular Weight: 477.95 g/mol
• Exact Mass: 477.15
• IUPAC Name: 2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chlorophenyl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc(OCC(=O)Nc2cccc(Cl)c2)c1
• InChI: InChI=1S/C26H24ClN3O4/c1-26(2)11-20(31)24-21(12-26)34-25(29)19(13-28)23(24)15-5-3-8-18(9-15)33-14-22(32)30-17-7-4-6-16(27)10-17/h3-10,23H,11-12,14,29H2,1-2H3,(H,30,32)
• InChIKey: GCWWZFLVBXBGLK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 114.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.95
LogP ≤ 5	4.81
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-(3-chlorophenyl)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-(3-chlorophenyl)acetamide (CID 4602055) is 2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)acetamide is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc(OCC(=O)Nc2cccc(Cl)c2)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-(3-chlorophenyl)acetamide?

The InChIKey is GCWWZFLVBXBGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-26(2)11-20(31)24-21(12-26)34-25(29)19(13-28)23(24)15-5-3-8-18(9-15)33-14-22(32)30-17-7-4-6-16(27)10-17/h3-10,23H,11-12,14,29H2,1-2H3,(H,30,32).

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-(3-chlorophenyl)acetamide?

2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chlorophenyl)acetamide has a molecular weight of 477.95 g/mol, XLogP of 4.81, 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-(3-chlorophenyl)acetamide is sourced from PubChem (CID 4602055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).