2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide

C26H22Cl2N2O4 — CID 3522104

About 2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide

2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide (PubChem CID 3522104) has the molecular formula C26H22Cl2N2O4 and a molecular weight of 497.38 g/mol. Its IUPAC name is 2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
• PubChem CID: 3522104
• Molecular Formula: C26H22Cl2N2O4
• Molecular Weight: 497.38 g/mol
• Exact Mass: 496.10
• IUPAC Name: 2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
• SMILES: COc1ccccc1OCCOc1c(Cl)cc(Cl)cc1C=C(C#N)C(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C26H22Cl2N2O4/c1-17-6-5-7-21(12-17)30-26(31)19(16-29)13-18-14-20(27)15-22(28)25(18)34-11-10-33-24-9-4-3-8-23(24)32-2/h3-9,12-15H,10-11H2,1-2H3,(H,30,31)
• InChIKey: LCJUSVGYVDGSAS-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 80.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.38
LogP ≤ 5	6.31
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 2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide (CID 3522104) is 2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide is COc1ccccc1OCCOc1c(Cl)cc(Cl)cc1C=C(C#N)C(=O)Nc1cccc(C)c1.

What is the InChIKey of 2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?

The InChIKey is LCJUSVGYVDGSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4/c1-17-6-5-7-21(12-17)30-26(31)19(16-29)13-18-14-20(27)15-22(28)25(18)34-11-10-33-24-9-4-3-8-23(24)32-2/h3-9,12-15H,10-11H2,1-2H3,(H,30,31).

What are the key properties of 2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide?

2-cyano-3-[3,5-dichloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 497.38 g/mol, XLogP of 6.31, 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-(2-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 3522104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).