methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C17H14ClF3O4 — CID 12906019

IUPACmethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H14ClF3O4/c1-10(16(22)23-2)24-12-4-6-13(7-5-12)25-15-8-3-11(9-14(15)18)17(19,20)21/h3-10H,1-2H3
InChIKeyMYUXNKKGOFZPPL-UHFFFAOYSA-N
MW374.74 g/mol
LogP5.09
Rot. Bonds5

About methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 12906019) has the molecular formula C17H14ClF3O4 and a molecular weight of 374.74 g/mol. Its IUPAC name is methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID12906019
Molecular FormulaC17H14ClF3O4
Molecular Weight374.74 g/mol
Exact Mass374.05
IUPAC Namemethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H14ClF3O4/c1-10(16(22)23-2)24-12-4-6-13(7-5-12)25-15-8-3-11(9-14(15)18)17(19,20)21/h3-10H,1-2H3
InChIKeyMYUXNKKGOFZPPL-UHFFFAOYSA-N
XLogP5.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.74
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 12906019) is methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is COC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is MYUXNKKGOFZPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O4/c1-10(16(22)23-2)24-12-4-6-13(7-5-12)25-15-8-3-11(9-14(15)18)17(19,20)21/h3-10H,1-2H3.
What are the key properties of methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 374.74 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 12906019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).