4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile

C25H18Cl2N2O2 — CID 126378272

About 4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile

4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile (PubChem CID 126378272) has the molecular formula C25H18Cl2N2O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is 4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile
• PubChem CID: 126378272
• Molecular Formula: C25H18Cl2N2O2
• Molecular Weight: 449.34 g/mol
• Exact Mass: 448.07
• IUPAC Name: 4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile
• SMILES: CCOc1cc(/C=C(/C#N)c2ccc(C#N)cc2)cc(Cl)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H18Cl2N2O2/c1-2-30-24-13-19(11-21(15-29)20-7-3-17(14-28)4-8-20)12-23(27)25(24)31-16-18-5-9-22(26)10-6-18/h3-13H,2,16H2,1H3/b21-11-
• InChIKey: XRWUDGUDLLYCMW-NHDPSOOVSA-N
• XLogP: 6.91
• TPSA: 66.04 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.34
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile?

The IUPAC name of 4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile (CID 126378272) is 4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile.

What is the SMILES notation for 4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile?

The canonical SMILES for 4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile is CCOc1cc(/C=C(/C#N)c2ccc(C#N)cc2)cc(Cl)c1OCc1ccc(Cl)cc1.

What is the InChIKey of 4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile?

The InChIKey is XRWUDGUDLLYCMW-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H18Cl2N2O2/c1-2-30-24-13-19(11-21(15-29)20-7-3-17(14-28)4-8-20)12-23(27)25(24)31-16-18-5-9-22(26)10-6-18/h3-13H,2,16H2,1H3/b21-11-.

What are the key properties of 4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile?

4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile has a molecular weight of 449.34 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile is sourced from PubChem (CID 126378272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).