[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate

C31H27BrN2O5 — CID 19129490

About [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129490) has the molecular formula C31H27BrN2O5 and a molecular weight of 587.47 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129490
• Molecular Formula: C31H27BrN2O5
• Molecular Weight: 587.47 g/mol
• Exact Mass: 586.11
• IUPAC Name: [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3oc4cc(Br)ccc4c3C)ccc21
• InChI: InChI=1S/C31H27BrN2O5/c1-3-4-7-14-36-25-9-6-5-8-22(25)28-23-13-11-20(16-27(23)39-30(34)24(28)17-33)37-31(35)29-18(2)21-12-10-19(32)15-26(21)38-29/h5-6,8-13,15-16,28H,3-4,7,14,34H2,1-2H3
• InChIKey: LFSQQLBZHSGLQL-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.47
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 19129490) is [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate is CCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3oc4cc(Br)ccc4c3C)ccc21.

What is the InChIKey of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is LFSQQLBZHSGLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrN2O5/c1-3-4-7-14-36-25-9-6-5-8-22(25)28-23-13-11-20(16-27(23)39-30(34)24(28)17-33)37-31(35)29-18(2)21-12-10-19(32)15-26(21)38-29/h5-6,8-13,15-16,28H,3-4,7,14,34H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?

[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 587.47 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).