2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide

C23H17Cl3N2O4 — CID 4579494

About 2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide

2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 4579494) has the molecular formula C23H17Cl3N2O4 and a molecular weight of 491.76 g/mol. Its IUPAC name is 2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide
• PubChem CID: 4579494
• Molecular Formula: C23H17Cl3N2O4
• Molecular Weight: 491.76 g/mol
• Exact Mass: 490.03
• IUPAC Name: 2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide
• SMILES: N#CC(=Cc1cc(Cl)cc(Cl)c1OCCOc1ccc(Cl)cc1)C(=O)NCc1ccco1
• InChI: InChI=1S/C23H17Cl3N2O4/c24-17-3-5-19(6-4-17)31-8-9-32-22-15(11-18(25)12-21(22)26)10-16(13-27)23(29)28-14-20-2-1-7-30-20/h1-7,10-12H,8-9,14H2,(H,28,29)
• InChIKey: WHIUPCAJWMXUIW-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 84.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.76
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide (CID 4579494) is 2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide is N#CC(=Cc1cc(Cl)cc(Cl)c1OCCOc1ccc(Cl)cc1)C(=O)NCc1ccco1.

What is the InChIKey of 2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide?

The InChIKey is WHIUPCAJWMXUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N2O4/c24-17-3-5-19(6-4-17)31-8-9-32-22-15(11-18(25)12-21(22)26)10-16(13-27)23(29)28-14-20-2-1-7-30-20/h1-7,10-12H,8-9,14H2,(H,28,29).

What are the key properties of 2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide?

2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 491.76 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3,5-dichloro-2-[2-(4-chlorophenoxy)ethoxy]phenyl]-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 4579494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).