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

C28H28N4O7 — CID 98121164

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

2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 98121164) has the molecular formula C28H28N4O7 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(2-methyl-5-nitrophenyl)acetamide
• PubChem CID: 98121164
• Molecular Formula: C28H28N4O7
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(2-methyl-5-nitrophenyl)acetamide
• SMILES: COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1S/C28H28N4O7/c1-15-5-7-17(32(35)36)10-19(15)31-24(34)14-38-21-8-6-16(9-22(21)37-4)25-18(13-29)27(30)39-23-12-28(2,3)11-20(33)26(23)25/h5-10,25H,11-12,14,30H2,1-4H3,(H,31,34)/t25-/m0/s1
• InChIKey: IPIXUQLSVRYJFY-VWLOTQADSA-N
• XLogP: 4.38
• TPSA: 166.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(2-methyl-5-nitrophenyl)acetamide (CID 98121164) is 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(2-methyl-5-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(2-methyl-5-nitrophenyl)acetamide is COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C.

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

The InChIKey is IPIXUQLSVRYJFY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N4O7/c1-15-5-7-17(32(35)36)10-19(15)31-24(34)14-38-21-8-6-16(9-22(21)37-4)25-18(13-29)27(30)39-23-12-28(2,3)11-20(33)26(23)25/h5-10,25H,11-12,14,30H2,1-4H3,(H,31,34)/t25-/m0/s1.

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

2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 532.55 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 98121164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).