5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide

C21H18Cl4F3NO3 — CID 19356611

IUPAC5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide
SMILESO=C(CCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18Cl4F3NO3/c22-16-11-15(31-10-8-18(24)25)12-17(23)20(16)32-9-2-1-3-19(30)29-14-6-4-13(5-7-14)21(26,27)28/h4-8,11-12H,1-3,9-10H2,(H,29,30)
InChIKeyGASMXEONVCERIH-UHFFFAOYSA-N
MW531.19 g/mol
LogP7.90
Rot. Bonds10

About 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide

5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide (PubChem CID 19356611) has the molecular formula C21H18Cl4F3NO3 and a molecular weight of 531.19 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide
PubChem CID19356611
Molecular FormulaC21H18Cl4F3NO3
Molecular Weight531.19 g/mol
Exact Mass529.00
IUPAC Name5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide
SMILESO=C(CCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18Cl4F3NO3/c22-16-11-15(31-10-8-18(24)25)12-17(23)20(16)32-9-2-1-3-19(30)29-14-6-4-13(5-7-14)21(26,27)28/h4-8,11-12H,1-3,9-10H2,(H,29,30)
InChIKeyGASMXEONVCERIH-UHFFFAOYSA-N
XLogP7.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.19
LogP ≤ 57.90
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 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide?
The IUPAC name of 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide (CID 19356611) is 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide.
What is the SMILES notation for 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide?
The canonical SMILES for 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide is O=C(CCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide?
The InChIKey is GASMXEONVCERIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl4F3NO3/c22-16-11-15(31-10-8-18(24)25)12-17(23)20(16)32-9-2-1-3-19(30)29-14-6-4-13(5-7-14)21(26,27)28/h4-8,11-12H,1-3,9-10H2,(H,29,30).
What are the key properties of 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide?
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 531.19 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[4-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 19356611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).