N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide

C24H26Cl2F3NO3 — CID 19356497

About N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide

N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide (PubChem CID 19356497) has the molecular formula C24H26Cl2F3NO3 and a molecular weight of 504.38 g/mol. Its IUPAC name is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 19356497
• Molecular Formula: C24H26Cl2F3NO3
• Molecular Weight: 504.38 g/mol
• Exact Mass: 503.12
• IUPAC Name: N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide
• SMILES: CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCNC(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H26Cl2F3NO3/c1-3-17-15-20(32-13-10-21(25)26)14-16(2)22(17)33-12-5-4-11-30-23(31)18-6-8-19(9-7-18)24(27,28)29/h6-10,14-15H,3-5,11-13H2,1-2H3,(H,30,31)
• InChIKey: WMKAJBKPCJWCRC-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide (CID 19356497) is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide is CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCNC(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide?

The InChIKey is WMKAJBKPCJWCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F3NO3/c1-3-17-15-20(32-13-10-21(25)26)14-16(2)22(17)33-12-5-4-11-30-23(31)18-6-8-19(9-7-18)24(27,28)29/h6-10,14-15H,3-5,11-13H2,1-2H3,(H,30,31).

What are the key properties of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide?

N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide has a molecular weight of 504.38 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 19356497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).