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

C27H23BrN2O5 — CID 19217976

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

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate (PubChem CID 19217976) has the molecular formula C27H23BrN2O5 and a molecular weight of 535.39 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate
• PubChem CID: 19217976
• Molecular Formula: C27H23BrN2O5
• Molecular Weight: 535.39 g/mol
• Exact Mass: 534.08
• IUPAC Name: [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate
• SMILES: COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1
• InChI: InChI=1S/C27H23BrN2O5/c1-33-14-13-30-27(32)22(17-29)15-19-7-10-23(11-8-19)35-26(31)18-34-25-12-9-21(16-24(25)28)20-5-3-2-4-6-20/h2-12,15-16H,13-14,18H2,1H3,(H,30,32)/b22-15+
• InChIKey: ZLXUQZUSOKCSQU-PXLXIMEGSA-N
• XLogP: 4.77
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate?

The IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate (CID 19217976) is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate.

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

The canonical SMILES for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate is COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1.

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

The InChIKey is ZLXUQZUSOKCSQU-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H23BrN2O5/c1-33-14-13-30-27(32)22(17-29)15-19-7-10-23(11-8-19)35-26(31)18-34-25-12-9-21(16-24(25)28)20-5-3-2-4-6-20/h2-12,15-16H,13-14,18H2,1H3,(H,30,32)/b22-15+.

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

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate has a molecular weight of 535.39 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate is sourced from PubChem (CID 19217976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).