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

C27H26N4O7 — CID 3116790

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

2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide (PubChem CID 3116790) has the molecular formula C27H26N4O7 and a molecular weight of 518.53 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-methoxyphenoxy]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
• PubChem CID: 3116790
• Molecular Formula: C27H26N4O7
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.18
• IUPAC Name: 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
• SMILES: COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H26N4O7/c1-27(2)11-19(32)25-22(12-27)38-26(29)18(13-28)24(25)15-4-9-20(21(10-15)36-3)37-14-23(33)30-16-5-7-17(8-6-16)31(34)35/h4-10,24H,11-12,14,29H2,1-3H3,(H,30,33)
• InChIKey: ZYOIAGUERWTVDG-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 166.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	4.07
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-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide (CID 3116790) is 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)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-methoxyphenoxy]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide is COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])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-methoxyphenoxy]-N-(4-nitrophenyl)acetamide?

The InChIKey is ZYOIAGUERWTVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O7/c1-27(2)11-19(32)25-22(12-27)38-26(29)18(13-28)24(25)15-4-9-20(21(10-15)36-3)37-14-23(33)30-16-5-7-17(8-6-16)31(34)35/h4-10,24H,11-12,14,29H2,1-3H3,(H,30,33).

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

2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide has a molecular weight of 518.53 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxyphenoxy]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3116790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).