4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide

C25H23ClN2O2 — CID 7929973

About 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide

4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide (PubChem CID 7929973) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide.

Molecular Properties

• Compound Name: 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
• PubChem CID: 7929973
• Molecular Formula: C25H23ClN2O2
• Molecular Weight: 418.92 g/mol
• Exact Mass: 418.14
• IUPAC Name: 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
• SMILES: CC(/C=N\NC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1)=C\c1ccccc1
• InChI: InChI=1S/C25H23ClN2O2/c1-18(14-20-6-4-3-5-7-20)16-27-28-25(29)22-10-8-21(9-11-22)17-30-23-12-13-24(26)19(2)15-23/h3-16H,17H2,1-2H3,(H,28,29)/b18-14+,27-16-
• InChIKey: HSZYUJXZBRBARJ-DLLIHPKWSA-N
• XLogP: 6.05
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.92
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide?

The IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide (CID 7929973) is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide.

What is the SMILES notation for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide?

The canonical SMILES for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide is CC(/C=N\NC(=O)c1ccc(COc2ccc(Cl)c(C)c2)cc1)=C\c1ccccc1.

What is the InChIKey of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide?

The InChIKey is HSZYUJXZBRBARJ-DLLIHPKWSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-18(14-20-6-4-3-5-7-20)16-27-28-25(29)22-10-8-21(9-11-22)17-30-23-12-13-24(26)19(2)15-23/h3-16H,17H2,1-2H3,(H,28,29)/b18-14+,27-16-.

What are the key properties of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide?

4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide has a molecular weight of 418.92 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide is sourced from PubChem (CID 7929973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).