2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine

C19H17Cl2F4NO3 — CID 54038325

IUPAC2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine
SMILESCc1cc(OCC=C(F)Cl)cc(Cl)c1OCCCOc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H17Cl2F4NO3/c1-12-9-14(27-8-5-16(21)22)10-15(20)18(12)29-7-2-6-28-17-4-3-13(11-26-17)19(23,24)25/h3-5,9-11H,2,6-8H2,1H3
InChIKeyLKNTYZMBEYHPOQ-UHFFFAOYSA-N
MW454.25 g/mol
LogP6.34
Rot. Bonds9

About 2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine

2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine (PubChem CID 54038325) has the molecular formula C19H17Cl2F4NO3 and a molecular weight of 454.25 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine
PubChem CID54038325
Molecular FormulaC19H17Cl2F4NO3
Molecular Weight454.25 g/mol
Exact Mass453.05
IUPAC Name2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine
SMILESCc1cc(OCC=C(F)Cl)cc(Cl)c1OCCCOc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H17Cl2F4NO3/c1-12-9-14(27-8-5-16(21)22)10-15(20)18(12)29-7-2-6-28-17-4-3-13(11-26-17)19(23,24)25/h3-5,9-11H,2,6-8H2,1H3
InChIKeyLKNTYZMBEYHPOQ-UHFFFAOYSA-N
XLogP6.34
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.25
LogP ≤ 56.34
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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Related Compounds

1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone
CID 10217782
3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid
CID 22318624
1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone
CID 22318626
2-[3-[4-(3,3-dichloroprop-2-enoxy)-3,5-dimethoxyphenoxy]propoxy]-5-(trifluoromethyl)pyridine
CID 139730213
3-chloro-2-[4-(3,3-dichloroprop-2-enoxy)-2,6-dimethylphenoxy]-5-(trifluoromethyl)pyridine
CID 21466401
3,5-dichloro-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]hexoxy]phenol
CID 18504619
3-ethyl-5-methyl-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenol
CID 18504580
(Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol
CID 142964051
O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine
CID 18429754
2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene
CID 54296946
5-(trifluoromethyl)-2-[3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]propoxy]pyridine
CID 57449137
3-[2-chloro-4-[(E)-3-chlorobut-2-enoxy]-6-methylphenoxy]propan-1-ol;methane;1,1,1-trichlorobutane
CID 142965261

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine (CID 54038325) is 2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine is Cc1cc(OCC=C(F)Cl)cc(Cl)c1OCCCOc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is LKNTYZMBEYHPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F4NO3/c1-12-9-14(27-8-5-16(21)22)10-15(20)18(12)29-7-2-6-28-17-4-3-13(11-26-17)19(23,24)25/h3-5,9-11H,2,6-8H2,1H3.
What are the key properties of 2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine?
2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 454.25 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-4-(3-chloro-3-fluoroprop-2-enoxy)-6-methylphenoxy]propoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 54038325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).