[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate

C28H21N3O6 — CID 19128331

About [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19128331) has the molecular formula C28H21N3O6 and a molecular weight of 495.49 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19128331
• Molecular Formula: C28H21N3O6
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.14
• IUPAC Name: [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCc1ccc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3cccc([N+](=O)[O-])c3)c(C)c2c1
• InChI: InChI=1S/C28H21N3O6/c1-3-16-7-10-23-21(11-16)15(2)26(36-23)28(32)35-19-8-9-20-24(13-19)37-27(30)22(14-29)25(20)17-5-4-6-18(12-17)31(33)34/h4-13,25H,3,30H2,1-2H3
• InChIKey: RWMOMXYRRMTBHC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 141.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate (CID 19128331) is [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate is CCc1ccc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3cccc([N+](=O)[O-])c3)c(C)c2c1.

What is the InChIKey of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is RWMOMXYRRMTBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O6/c1-3-16-7-10-23-21(11-16)15(2)26(36-23)28(32)35-19-8-9-20-24(13-19)37-27(30)22(14-29)25(20)17-5-4-6-18(12-17)31(33)34/h4-13,25H,3,30H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?

[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 495.49 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).