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

C23H16Br2N2O5 — CID 19196531

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

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dibromophenoxy)acetate (PubChem CID 19196531) has the molecular formula C23H16Br2N2O5 and a molecular weight of 560.20 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dibromophenoxy)acetate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dibromophenoxy)acetate
• PubChem CID: 19196531
• Molecular Formula: C23H16Br2N2O5
• Molecular Weight: 560.20 g/mol
• Exact Mass: 557.94
• IUPAC Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dibromophenoxy)acetate
• SMILES: N#C/C(=C\c1ccc(OC(=O)COc2ccc(Br)cc2Br)cc1)C(=O)NCc1ccco1
• InChI: InChI=1S/C23H16Br2N2O5/c24-17-5-8-21(20(25)11-17)31-14-22(28)32-18-6-3-15(4-7-18)10-16(12-26)23(29)27-13-19-2-1-9-30-19/h1-11H,13-14H2,(H,27,29)/b16-10+
• InChIKey: VUALIRXNZSWLCC-MHWRWJLKSA-N
• XLogP: 5.01
• TPSA: 101.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.20
LogP ≤ 5	5.01
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-(2,4-dibromophenoxy)acetate?

The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dibromophenoxy)acetate (CID 19196531) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dibromophenoxy)acetate.

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

The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dibromophenoxy)acetate is N#C/C(=C\c1ccc(OC(=O)COc2ccc(Br)cc2Br)cc1)C(=O)NCc1ccco1.

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

The InChIKey is VUALIRXNZSWLCC-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H16Br2N2O5/c24-17-5-8-21(20(25)11-17)31-14-22(28)32-18-6-3-15(4-7-18)10-16(12-26)23(29)27-13-19-2-1-9-30-19/h1-11H,13-14H2,(H,27,29)/b16-10+.

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

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dibromophenoxy)acetate has a molecular weight of 560.20 g/mol, XLogP of 5.01, 8 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-(2,4-dibromophenoxy)acetate is sourced from PubChem (CID 19196531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).