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

C18H14Cl4F3NO3 — CID 11488729

IUPAC2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1
InChIInChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2
InChIKeyAEHJMNVBLRLZKK-UHFFFAOYSA-N
MW491.12 g/mol
LogP6.95
Rot. Bonds9

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

2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine (PubChem CID 11488729) has the molecular formula C18H14Cl4F3NO3 and a molecular weight of 491.12 g/mol. Its IUPAC name is 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine
PubChem CID11488729
Molecular FormulaC18H14Cl4F3NO3
Molecular Weight491.12 g/mol
Exact Mass488.97
IUPAC Name2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1
InChIInChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2
InChIKeyAEHJMNVBLRLZKK-UHFFFAOYSA-N
XLogP6.95
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.12
LogP ≤ 56.95
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-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine (CID 11488729) is 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1.
What is the InChIKey of 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is AEHJMNVBLRLZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl4F3NO3/c19-13-8-12(27-7-4-15(21)22)9-14(20)17(13)29-6-1-5-28-16-3-2-11(10-26-16)18(23,24)25/h2-4,8-10H,1,5-7H2.
What are the key properties of 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine?
2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 491.12 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 11488729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).