2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate

C26H25F3O4 — CID 3067208

IUPAC2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C26H25F3O4/c1-25(2,21-13-11-20(12-14-21)24(30)32-18-26(27,28)29)17-31-16-19-7-6-10-23(15-19)33-22-8-4-3-5-9-22/h3-15H,16-18H2,1-2H3
InChIKeyMXDCXUNZEPKNRN-UHFFFAOYSA-N
MW458.48 g/mol
LogP6.69
Rot. Bonds9

About 2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate

2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate (PubChem CID 3067208) has the molecular formula C26H25F3O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate
PubChem CID3067208
Molecular FormulaC26H25F3O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C26H25F3O4/c1-25(2,21-13-11-20(12-14-21)24(30)32-18-26(27,28)29)17-31-16-19-7-6-10-23(15-19)33-22-8-4-3-5-9-22/h3-15H,16-18H2,1-2H3
InChIKeyMXDCXUNZEPKNRN-UHFFFAOYSA-N
XLogP6.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate (CID 3067208) is 2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate is CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(C(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate?
The InChIKey is MXDCXUNZEPKNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O4/c1-25(2,21-13-11-20(12-14-21)24(30)32-18-26(27,28)29)17-31-16-19-7-6-10-23(15-19)33-22-8-4-3-5-9-22/h3-15H,16-18H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate?
2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate has a molecular weight of 458.48 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzoate is sourced from PubChem (CID 3067208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).