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

C26H16BrFN2O4 — CID 19128237

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

[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19128237) has the molecular formula C26H16BrFN2O4 and a molecular weight of 519.33 g/mol. Its IUPAC name is [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19128237
• Molecular Formula: C26H16BrFN2O4
• Molecular Weight: 519.33 g/mol
• Exact Mass: 518.03
• IUPAC Name: [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
• SMILES: Cc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Br)c2)oc2ccc(F)cc12
• InChI: InChI=1S/C26H16BrFN2O4/c1-13-19-10-16(28)5-8-21(19)33-24(13)26(31)32-17-6-7-18-22(11-17)34-25(30)20(12-29)23(18)14-3-2-4-15(27)9-14/h2-11,23H,30H2,1H3
• InChIKey: JTZKMYPORXTCPQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.33
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 19128237) is [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(Br)c2)oc2ccc(F)cc12.

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

The InChIKey is JTZKMYPORXTCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrFN2O4/c1-13-19-10-16(28)5-8-21(19)33-24(13)26(31)32-17-6-7-18-22(11-17)34-25(30)20(12-29)23(18)14-3-2-4-15(27)9-14/h2-11,23H,30H2,1H3.

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

[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 519.33 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).