[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate

C24H18Cl2N2O5 — CID 19195088

About [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate (PubChem CID 19195088) has the molecular formula C24H18Cl2N2O5 and a molecular weight of 485.32 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate
• PubChem CID: 19195088
• Molecular Formula: C24H18Cl2N2O5
• Molecular Weight: 485.32 g/mol
• Exact Mass: 484.06
• IUPAC Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H18Cl2N2O5/c1-2-31-22-11-15(10-17(13-27)23(29)28-14-18-4-3-9-32-18)5-8-21(22)33-24(30)16-6-7-19(25)20(26)12-16/h3-12H,2,14H2,1H3,(H,28,29)/b17-10+
• InChIKey: QHCJCILDWWXXGP-LICLKQGHSA-N
• XLogP: 5.43
• TPSA: 101.56 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	485.32
LogP ≤ 5	5.43
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]-2-ethoxyphenyl] 3,4-dichlorobenzoate?

The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate (CID 19195088) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate.

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

The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate is CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is QHCJCILDWWXXGP-LICLKQGHSA-N. The full InChI is InChI=1S/C24H18Cl2N2O5/c1-2-31-22-11-15(10-17(13-27)23(29)28-14-18-4-3-9-32-18)5-8-21(22)33-24(30)16-6-7-19(25)20(26)12-16/h3-12H,2,14H2,1H3,(H,28,29)/b17-10+.

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

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate has a molecular weight of 485.32 g/mol, XLogP of 5.43, 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]-2-ethoxyphenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 19195088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).