(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

C25H23ClN2O5 — CID 6520736

About (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 6520736) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
• PubChem CID: 6520736
• Molecular Formula: C25H23ClN2O5
• Molecular Weight: 466.92 g/mol
• Exact Mass: 466.13
• IUPAC Name: (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OCCOc1ccccc1Cl
• InChI: InChI=1S/C25H23ClN2O5/c1-2-30-24-15-18(14-19(16-27)25(29)28-17-20-6-5-11-31-20)9-10-23(24)33-13-12-32-22-8-4-3-7-21(22)26/h3-11,14-15H,2,12-13,17H2,1H3,(H,28,29)/b19-14+
• InChIKey: IRRRGELRTBFTFX-XMHGGMMESA-N
• XLogP: 5.01
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.92
LogP ≤ 5	5.01
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (CID 6520736) is (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OCCOc1ccccc1Cl.

What is the InChIKey of (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?

The InChIKey is IRRRGELRTBFTFX-XMHGGMMESA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-2-30-24-15-18(14-19(16-27)25(29)28-17-20-6-5-11-31-20)9-10-23(24)33-13-12-32-22-8-4-3-7-21(22)26/h3-11,14-15H,2,12-13,17H2,1H3,(H,28,29)/b19-14+.

What are the key properties of (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?

(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 466.92 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6520736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).