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

C27H25Br2N3O5 — CID 4987585

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

2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-methoxyphenoxy]-N-(4-bromophenyl)acetamide (PubChem CID 4987585) has the molecular formula C27H25Br2N3O5 and a molecular weight of 631.32 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-methoxyphenoxy]-N-(4-bromophenyl)acetamide.

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-methoxyphenoxy]-N-(4-bromophenyl)acetamide
• PubChem CID: 4987585
• Molecular Formula: C27H25Br2N3O5
• Molecular Weight: 631.32 g/mol
• Exact Mass: 629.02
• IUPAC Name: 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-methoxyphenoxy]-N-(4-bromophenyl)acetamide
• SMILES: COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C27H25Br2N3O5/c1-27(2)10-19(33)24-21(11-27)37-26(31)17(12-30)23(24)14-8-18(29)25(20(9-14)35-3)36-13-22(34)32-16-6-4-15(28)5-7-16/h4-9,23H,10-11,13,31H2,1-3H3,(H,32,34)
• InChIKey: SCDHMVDLUCVEOF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 123.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.32
LogP ≤ 5	5.69
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-methoxyphenoxy]-N-(4-bromophenyl)acetamide?

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-methoxyphenoxy]-N-(4-bromophenyl)acetamide (CID 4987585) is 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-methoxyphenoxy]-N-(4-bromophenyl)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-bromo-6-methoxyphenoxy]-N-(4-bromophenyl)acetamide?

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-methoxyphenoxy]-N-(4-bromophenyl)acetamide is COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)Nc1ccc(Br)cc1.

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-methoxyphenoxy]-N-(4-bromophenyl)acetamide?

The InChIKey is SCDHMVDLUCVEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Br2N3O5/c1-27(2)10-19(33)24-21(11-27)37-26(31)17(12-30)23(24)14-8-18(29)25(20(9-14)35-3)36-13-22(34)32-16-6-4-15(28)5-7-16/h4-9,23H,10-11,13,31H2,1-3H3,(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-methoxyphenoxy]-N-(4-bromophenyl)acetamide?

2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-methoxyphenoxy]-N-(4-bromophenyl)acetamide has a molecular weight of 631.32 g/mol, XLogP of 5.69, 6 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-methoxyphenoxy]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 4987585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).