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

C19H16Cl4F3NO3 — CID 18504623

IUPAC2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(OCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1
InChIInChI=1S/C19H16Cl4F3NO3/c20-14-9-13(28-8-5-16(22)23)10-15(21)18(14)30-7-2-1-6-29-17-4-3-12(11-27-17)19(24,25)26/h3-5,9-11H,1-2,6-8H2
InChIKeyDABDYLNUTPHRDR-UHFFFAOYSA-N
MW505.15 g/mol
LogP7.34
Rot. Bonds10

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

2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine (PubChem CID 18504623) has the molecular formula C19H16Cl4F3NO3 and a molecular weight of 505.15 g/mol. Its IUPAC name is 2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine
PubChem CID18504623
Molecular FormulaC19H16Cl4F3NO3
Molecular Weight505.15 g/mol
Exact Mass502.98
IUPAC Name2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(OCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1
InChIInChI=1S/C19H16Cl4F3NO3/c20-14-9-13(28-8-5-16(22)23)10-15(21)18(14)30-7-2-1-6-29-17-4-3-12(11-27-17)19(24,25)26/h3-5,9-11H,1-2,6-8H2
InChIKeyDABDYLNUTPHRDR-UHFFFAOYSA-N
XLogP7.34
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.15
LogP ≤ 57.34
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-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine (CID 18504623) is 2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(OCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1.
What is the InChIKey of 2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is DABDYLNUTPHRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4F3NO3/c20-14-9-13(28-8-5-16(22)23)10-15(21)18(14)30-7-2-1-6-29-17-4-3-12(11-27-17)19(24,25)26/h3-5,9-11H,1-2,6-8H2.
What are the key properties of 2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine?
2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 505.15 g/mol, XLogP of 7.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 18504623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).