2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine

C20H20Cl2F3NO5 — CID 139730213

IUPAC2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine
SMILESCOc1cc(OCCCOc2ccc(C(F)(F)F)cn2)cc(OC)c1OCC=C(Cl)Cl
InChIInChI=1S/C20H20Cl2F3NO5/c1-27-15-10-14(11-16(28-2)19(15)31-9-6-17(21)22)29-7-3-8-30-18-5-4-13(12-26-18)20(23,24)25/h4-6,10-12H,3,7-9H2,1-2H3
InChIKeyVJUNIKMAZSFLNZ-UHFFFAOYSA-N
MW482.28 g/mol
LogP5.66
Rot. Bonds11

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

2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine (PubChem CID 139730213) has the molecular formula C20H20Cl2F3NO5 and a molecular weight of 482.28 g/mol. Its IUPAC name is 2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine
PubChem CID139730213
Molecular FormulaC20H20Cl2F3NO5
Molecular Weight482.28 g/mol
Exact Mass481.07
IUPAC Name2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine
SMILESCOc1cc(OCCCOc2ccc(C(F)(F)F)cn2)cc(OC)c1OCC=C(Cl)Cl
InChIInChI=1S/C20H20Cl2F3NO5/c1-27-15-10-14(11-16(28-2)19(15)31-9-6-17(21)22)29-7-3-8-30-18-5-4-13(12-26-18)20(23,24)25/h4-6,10-12H,3,7-9H2,1-2H3
InChIKeyVJUNIKMAZSFLNZ-UHFFFAOYSA-N
XLogP5.66
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.28
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine (CID 139730213) is 2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine is COc1cc(OCCCOc2ccc(C(F)(F)F)cn2)cc(OC)c1OCC=C(Cl)Cl.
What is the InChIKey of 2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is VJUNIKMAZSFLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3NO5/c1-27-15-10-14(11-16(28-2)19(15)31-9-6-17(21)22)29-7-3-8-30-18-5-4-13(12-26-18)20(23,24)25/h4-6,10-12H,3,7-9H2,1-2H3.
What are the key properties of 2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine?
2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 482.28 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 139730213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).