2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine

C20H19Cl3F3NO3 — CID 16719182

IUPAC2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccnc(OCCCCCOc2cc(Cl)cc(OCC=C(Cl)Cl)c2)c1
InChIInChI=1S/C20H19Cl3F3NO3/c21-15-11-16(13-17(12-15)29-9-5-18(22)23)28-7-2-1-3-8-30-19-10-14(4-6-27-19)20(24,25)26/h4-6,10-13H,1-3,7-9H2
InChIKeyCYYSRYNHJBHSJE-UHFFFAOYSA-N
MW484.73 g/mol
LogP7.08
Rot. Bonds11

About 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine

2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine (PubChem CID 16719182) has the molecular formula C20H19Cl3F3NO3 and a molecular weight of 484.73 g/mol. Its IUPAC name is 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine
PubChem CID16719182
Molecular FormulaC20H19Cl3F3NO3
Molecular Weight484.73 g/mol
Exact Mass483.04
IUPAC Name2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccnc(OCCCCCOc2cc(Cl)cc(OCC=C(Cl)Cl)c2)c1
InChIInChI=1S/C20H19Cl3F3NO3/c21-15-11-16(13-17(12-15)29-9-5-18(22)23)28-7-2-1-3-8-30-19-10-14(4-6-27-19)20(24,25)26/h4-6,10-13H,1-3,7-9H2
InChIKeyCYYSRYNHJBHSJE-UHFFFAOYSA-N
XLogP7.08
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine (CID 16719182) is 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine is FC(F)(F)c1ccnc(OCCCCCOc2cc(Cl)cc(OCC=C(Cl)Cl)c2)c1.
What is the InChIKey of 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine?
The InChIKey is CYYSRYNHJBHSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3F3NO3/c21-15-11-16(13-17(12-15)29-9-5-18(22)23)28-7-2-1-3-8-30-19-10-14(4-6-27-19)20(24,25)26/h4-6,10-13H,1-3,7-9H2.
What are the key properties of 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine?
2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine has a molecular weight of 484.73 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 16719182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).