(E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

C25H23ClN2O4 — CID 6520922

About (E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

(E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 6520922) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
• PubChem CID: 6520922
• Molecular Formula: C25H23ClN2O4
• Molecular Weight: 450.92 g/mol
• Exact Mass: 450.13
• IUPAC Name: (E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
• SMILES: Cc1cccc(OCCCOc2ccc(/C=C(\C#N)C(=O)NCc3ccco3)cc2Cl)c1
• InChI: InChI=1S/C25H23ClN2O4/c1-18-5-2-6-21(13-18)30-11-4-12-32-24-9-8-19(15-23(24)26)14-20(16-27)25(29)28-17-22-7-3-10-31-22/h2-3,5-10,13-15H,4,11-12,17H2,1H3,(H,28,29)/b20-14+
• InChIKey: IKMCPZOLOZAAPB-XSFVSMFZSA-N
• XLogP: 5.31
• TPSA: 84.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.92
LogP ≤ 5	5.31
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 (E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (CID 6520922) is (E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is Cc1cccc(OCCCOc2ccc(/C=C(\C#N)C(=O)NCc3ccco3)cc2Cl)c1.

What is the InChIKey of (E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?

The InChIKey is IKMCPZOLOZAAPB-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-18-5-2-6-21(13-18)30-11-4-12-32-24-9-8-19(15-23(24)26)14-20(16-27)25(29)28-17-22-7-3-10-31-22/h2-3,5-10,13-15H,4,11-12,17H2,1H3,(H,28,29)/b20-14+.

What are the key properties of (E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?

(E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 450.92 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[3-(3-methylphenoxy)propoxy]phenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6520922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).