[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate

C27H23BrN2O5 — CID 19123557

About [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate

[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 19123557) has the molecular formula C27H23BrN2O5 and a molecular weight of 535.39 g/mol. Its IUPAC name is [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
• PubChem CID: 19123557
• Molecular Formula: C27H23BrN2O5
• Molecular Weight: 535.39 g/mol
• Exact Mass: 534.08
• IUPAC Name: [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
• SMILES: COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2cc(OC(=O)COc3cccc(C)c3C)ccc21
• InChI: InChI=1S/C27H23BrN2O5/c1-15-5-4-6-22(16(15)2)33-14-25(31)34-18-8-9-19-24(12-18)35-27(30)21(13-29)26(19)20-11-17(28)7-10-23(20)32-3/h4-12,26H,14,30H2,1-3H3
• InChIKey: ZMQDPHRZCKGIKT-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?

The IUPAC name of [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate (CID 19123557) is [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate.

What is the SMILES notation for [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?

The canonical SMILES for [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate is COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2cc(OC(=O)COc3cccc(C)c3C)ccc21.

What is the InChIKey of [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?

The InChIKey is ZMQDPHRZCKGIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O5/c1-15-5-4-6-22(16(15)2)33-14-25(31)34-18-8-9-19-24(12-18)35-27(30)21(13-29)26(19)20-11-17(28)7-10-23(20)32-3/h4-12,26H,14,30H2,1-3H3.

What are the key properties of [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?

[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 535.39 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 19123557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).