methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

C16H11Cl3F3NO4 — CID 141326573

IUPACmethyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2nc(Cl)c(C(F)(F)F)c(Cl)c2Cl)cc1
InChIInChI=1S/C16H11Cl3F3NO4/c1-7(15(24)25-2)26-8-3-5-9(6-4-8)27-14-12(18)11(17)10(13(19)23-14)16(20,21)22/h3-7H,1-2H3
InChIKeyJMQZEJRCDQQPID-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.79
Rot. Bonds5

About methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 141326573) has the molecular formula C16H11Cl3F3NO4 and a molecular weight of 444.62 g/mol. Its IUPAC name is methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
PubChem CID141326573
Molecular FormulaC16H11Cl3F3NO4
Molecular Weight444.62 g/mol
Exact Mass442.97
IUPAC Namemethyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2nc(Cl)c(C(F)(F)F)c(Cl)c2Cl)cc1
InChIInChI=1S/C16H11Cl3F3NO4/c1-7(15(24)25-2)26-8-3-5-9(6-4-8)27-14-12(18)11(17)10(13(19)23-14)16(20,21)22/h3-7H,1-2H3
InChIKeyJMQZEJRCDQQPID-UHFFFAOYSA-N
XLogP5.79
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 141326573) is methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is COC(=O)C(C)Oc1ccc(Oc2nc(Cl)c(C(F)(F)F)c(Cl)c2Cl)cc1.
What is the InChIKey of methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is JMQZEJRCDQQPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3F3NO4/c1-7(15(24)25-2)26-8-3-5-9(6-4-8)27-14-12(18)11(17)10(13(19)23-14)16(20,21)22/h3-7H,1-2H3.
What are the key properties of methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 444.62 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 141326573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).