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

C24H26Cl2F3NO3 — CID 19356497

IUPACN-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=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)
InChIKeyWMKAJBKPCJWCRC-UHFFFAOYSA-N
MW504.38 g/mol
LogP6.86
Rot. Bonds11

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 NameN-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide
PubChem CID19356497
Molecular FormulaC24H26Cl2F3NO3
Molecular Weight504.38 g/mol
Exact Mass503.12
IUPAC NameN-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=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)
InChIKeyWMKAJBKPCJWCRC-UHFFFAOYSA-N
XLogP6.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).