methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate

C28H27F3O4 — CID 12531889

IUPACmethyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(C2CCCCC2)cc1)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H27F3O4/c1-33-27(32)26(35-24-14-10-20(11-15-24)19-6-3-2-4-7-19)21-12-16-23(17-13-21)34-25-9-5-8-22(18-25)28(29,30)31/h5,8-19,26H,2-4,6-7H2,1H3
InChIKeyVUVHVHGCYCYVSG-UHFFFAOYSA-N
MW484.51 g/mol
LogP7.84
Rot. Bonds7

About methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate

methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate (PubChem CID 12531889) has the molecular formula C28H27F3O4 and a molecular weight of 484.51 g/mol. Its IUPAC name is methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate
PubChem CID12531889
Molecular FormulaC28H27F3O4
Molecular Weight484.51 g/mol
Exact Mass484.19
IUPAC Namemethyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(C2CCCCC2)cc1)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H27F3O4/c1-33-27(32)26(35-24-14-10-20(11-15-24)19-6-3-2-4-7-19)21-12-16-23(17-13-21)34-25-9-5-8-22(18-25)28(29,30)31/h5,8-19,26H,2-4,6-7H2,1H3
InChIKeyVUVHVHGCYCYVSG-UHFFFAOYSA-N
XLogP7.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate (CID 12531889) is methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate is COC(=O)C(Oc1ccc(C2CCCCC2)cc1)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate?
The InChIKey is VUVHVHGCYCYVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O4/c1-33-27(32)26(35-24-14-10-20(11-15-24)19-6-3-2-4-7-19)21-12-16-23(17-13-21)34-25-9-5-8-22(18-25)28(29,30)31/h5,8-19,26H,2-4,6-7H2,1H3.
What are the key properties of methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate?
methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate has a molecular weight of 484.51 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyclohexylphenoxy)-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 12531889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).