2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine

C21H20Cl4F3NO3 — CID 18504558

IUPAC2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(OCCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1
InChIInChI=1S/C21H20Cl4F3NO3/c22-16-11-15(30-10-7-18(24)25)12-17(23)20(16)32-9-4-2-1-3-8-31-19-6-5-14(13-29-19)21(26,27)28/h5-7,11-13H,1-4,8-10H2
InChIKeyCHSFOPCYBYNVQB-UHFFFAOYSA-N
MW533.20 g/mol
LogP8.12
Rot. Bonds12

About 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine

2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine (PubChem CID 18504558) has the molecular formula C21H20Cl4F3NO3 and a molecular weight of 533.20 g/mol. Its IUPAC name is 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine
PubChem CID18504558
Molecular FormulaC21H20Cl4F3NO3
Molecular Weight533.20 g/mol
Exact Mass531.01
IUPAC Name2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(OCCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1
InChIInChI=1S/C21H20Cl4F3NO3/c22-16-11-15(30-10-7-18(24)25)12-17(23)20(16)32-9-4-2-1-3-8-31-19-6-5-14(13-29-19)21(26,27)28/h5-7,11-13H,1-4,8-10H2
InChIKeyCHSFOPCYBYNVQB-UHFFFAOYSA-N
XLogP8.12
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.20
LogP ≤ 58.12
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-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine (CID 18504558) is 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(OCCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1.
What is the InChIKey of 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is CHSFOPCYBYNVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl4F3NO3/c22-16-11-15(30-10-7-18(24)25)12-17(23)20(16)32-9-4-2-1-3-8-31-19-6-5-14(13-29-19)21(26,27)28/h5-7,11-13H,1-4,8-10H2.
What are the key properties of 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine?
2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 533.20 g/mol, XLogP of 8.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 18504558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).