[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate

C26H23BrN2O5 — CID 19203339

About [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate (PubChem CID 19203339) has the molecular formula C26H23BrN2O5 and a molecular weight of 523.38 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate
• PubChem CID: 19203339
• Molecular Formula: C26H23BrN2O5
• Molecular Weight: 523.38 g/mol
• Exact Mass: 522.08
• IUPAC Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate
• SMILES: CCCc1ccc(OCC(=O)Oc2ccc(/C=C(\C#N)C(=O)NCc3ccco3)cc2)c(Br)c1
• InChI: InChI=1S/C26H23BrN2O5/c1-2-4-18-8-11-24(23(27)14-18)33-17-25(30)34-21-9-6-19(7-10-21)13-20(15-28)26(31)29-16-22-5-3-12-32-22/h3,5-14H,2,4,16-17H2,1H3,(H,29,31)/b20-13+
• InChIKey: VMKYVPWSMQZIBE-DEDYPNTBSA-N
• XLogP: 5.20
• TPSA: 101.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.38
LogP ≤ 5	5.20
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)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate?

The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate (CID 19203339) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate.

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

The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate is CCCc1ccc(OCC(=O)Oc2ccc(/C=C(\C#N)C(=O)NCc3ccco3)cc2)c(Br)c1.

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

The InChIKey is VMKYVPWSMQZIBE-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H23BrN2O5/c1-2-4-18-8-11-24(23(27)14-18)33-17-25(30)34-21-9-6-19(7-10-21)13-20(15-28)26(31)29-16-22-5-3-12-32-22/h3,5-14H,2,4,16-17H2,1H3,(H,29,31)/b20-13+.

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

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate has a molecular weight of 523.38 g/mol, XLogP of 5.20, 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-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate is sourced from PubChem (CID 19203339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).