[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate

C25H19BrN2O5 — CID 19180031

About [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate

[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate (PubChem CID 19180031) has the molecular formula C25H19BrN2O5 and a molecular weight of 507.34 g/mol. Its IUPAC name is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate.

Molecular Properties

• Compound Name: [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate
• PubChem CID: 19180031
• Molecular Formula: C25H19BrN2O5
• Molecular Weight: 507.34 g/mol
• Exact Mass: 506.05
• IUPAC Name: [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate
• SMILES: COc1cc(/C=C(\C#N)C(N)=O)ccc1OC(=O)COc1ccc(-c2ccccc2)cc1Br
• InChI: InChI=1S/C25H19BrN2O5/c1-31-23-12-16(11-19(14-27)25(28)30)7-9-22(23)33-24(29)15-32-21-10-8-18(13-20(21)26)17-5-3-2-4-6-17/h2-13H,15H2,1H3,(H2,28,30)/b19-11+
• InChIKey: HQBSTNCAZABTPE-YBFXNURJSA-N
• XLogP: 4.50
• TPSA: 111.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.34
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate?

The IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate (CID 19180031) is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate.

What is the SMILES notation for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate?

The canonical SMILES for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate is COc1cc(/C=C(\C#N)C(N)=O)ccc1OC(=O)COc1ccc(-c2ccccc2)cc1Br.

What is the InChIKey of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate?

The InChIKey is HQBSTNCAZABTPE-YBFXNURJSA-N. The full InChI is InChI=1S/C25H19BrN2O5/c1-31-23-12-16(11-19(14-27)25(28)30)7-9-22(23)33-24(29)15-32-21-10-8-18(13-20(21)26)17-5-3-2-4-6-17/h2-13H,15H2,1H3,(H2,28,30)/b19-11+.

What are the key properties of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate?

[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate has a molecular weight of 507.34 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate is sourced from PubChem (CID 19180031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).