2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide

C26H22Cl2N2O3 — CID 5126412

About 2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide

2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide (PubChem CID 5126412) has the molecular formula C26H22Cl2N2O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide
• PubChem CID: 5126412
• Molecular Formula: C26H22Cl2N2O3
• Molecular Weight: 481.38 g/mol
• Exact Mass: 480.10
• IUPAC Name: 2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide
• SMILES: Cc1cc(C)cc(OCCOc2c(Cl)cc(Cl)cc2C=C(C#N)C(=O)Nc2ccccc2)c1
• InChI: InChI=1S/C26H22Cl2N2O3/c1-17-10-18(2)12-23(11-17)32-8-9-33-25-19(14-21(27)15-24(25)28)13-20(16-29)26(31)30-22-6-4-3-5-7-22/h3-7,10-15H,8-9H2,1-2H3,(H,30,31)
• InChIKey: VSXREWORQMTZSR-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide?

The IUPAC name of 2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide (CID 5126412) is 2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide is Cc1cc(C)cc(OCCOc2c(Cl)cc(Cl)cc2C=C(C#N)C(=O)Nc2ccccc2)c1.

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

The InChIKey is VSXREWORQMTZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O3/c1-17-10-18(2)12-23(11-17)32-8-9-33-25-19(14-21(27)15-24(25)28)13-20(16-29)26(31)30-22-6-4-3-5-7-22/h3-7,10-15H,8-9H2,1-2H3,(H,30,31).

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

2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide has a molecular weight of 481.38 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 5126412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).