methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate

C24H19F3O6 — CID 150992309

IUPACmethyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)C(C)Oc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C24H19F3O6/c1-15(22(28)33-21-7-3-16(4-8-21)23(29)30-2)31-18-11-13-20(14-12-18)32-19-9-5-17(6-10-19)24(25,26)27/h3-15H,1-2H3
InChIKeyLSJDMUPJGUNXAR-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.66
Rot. Bonds7

About methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate

methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate (PubChem CID 150992309) has the molecular formula C24H19F3O6 and a molecular weight of 460.40 g/mol. Its IUPAC name is methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
PubChem CID150992309
Molecular FormulaC24H19F3O6
Molecular Weight460.40 g/mol
Exact Mass460.11
IUPAC Namemethyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)C(C)Oc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C24H19F3O6/c1-15(22(28)33-21-7-3-16(4-8-21)23(29)30-2)31-18-11-13-20(14-12-18)32-19-9-5-17(6-10-19)24(25,26)27/h3-15H,1-2H3
InChIKeyLSJDMUPJGUNXAR-UHFFFAOYSA-N
XLogP5.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate with MolForge

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Related Compounds

2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415405
[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 13325088
2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 158004558
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 4-[4-(4-propan-2-yloxyphenoxy)phenyl]benzoate
CID 155173763
quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70529787

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate?
The IUPAC name of methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate (CID 150992309) is methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate?
The canonical SMILES for methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate is COC(=O)c1ccc(OC(=O)C(C)Oc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate?
The InChIKey is LSJDMUPJGUNXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O6/c1-15(22(28)33-21-7-3-16(4-8-21)23(29)30-2)31-18-11-13-20(14-12-18)32-19-9-5-17(6-10-19)24(25,26)27/h3-15H,1-2H3.
What are the key properties of methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate?
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate has a molecular weight of 460.40 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate is sourced from PubChem (CID 150992309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).