1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C26H25F3O5 — CID 23325097

IUPAC1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCc1ccccc1COC(C)OC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H25F3O5/c1-17-6-4-5-7-20(17)16-31-19(3)33-25(30)18(2)32-22-12-14-24(15-13-22)34-23-10-8-21(9-11-23)26(27,28)29/h4-15,18-19H,16H2,1-3H3
InChIKeyCRAFHYKYYZPBME-UHFFFAOYSA-N
MW474.48 g/mol
LogP6.68
Rot. Bonds9

About 1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 23325097) has the molecular formula C26H25F3O5 and a molecular weight of 474.48 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Name1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID23325097
Molecular FormulaC26H25F3O5
Molecular Weight474.48 g/mol
Exact Mass474.17
IUPAC Name1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCc1ccccc1COC(C)OC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H25F3O5/c1-17-6-4-5-7-20(17)16-31-19(3)33-25(30)18(2)32-22-12-14-24(15-13-22)34-23-10-8-21(9-11-23)26(27,28)29/h4-15,18-19H,16H2,1-3H3
InChIKeyCRAFHYKYYZPBME-UHFFFAOYSA-N
XLogP6.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 158004558
(2R)-N-(1-phenylethyl)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 158170724
ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 13325088
(cyclopentylideneamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12852253
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of 1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 23325097) is 1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for 1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for 1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is Cc1ccccc1COC(C)OC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is CRAFHYKYYZPBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O5/c1-17-6-4-5-7-20(17)16-31-19(3)33-25(30)18(2)32-22-12-14-24(15-13-22)34-23-10-8-21(9-11-23)26(27,28)29/h4-15,18-19H,16H2,1-3H3.
What are the key properties of 1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 474.48 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methoxy]ethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 23325097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).