[4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate

C26H22F6O3 — CID 89142252

IUPAC[4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate
SMILESCCC(C)(C)Oc1ccc(-c2ccc(OC(=O)c3ccccc3)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C26H22F6O3/c1-4-24(2,3)35-22-13-11-18(15-20(22)26(30,31)32)17-10-12-21(19(14-17)25(27,28)29)34-23(33)16-8-6-5-7-9-16/h5-15H,4H2,1-3H3
InChIKeyPBICRWTYPBJHGC-UHFFFAOYSA-N
MW496.45 g/mol
LogP8.18
Rot. Bonds6

About [4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate

[4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate (PubChem CID 89142252) has the molecular formula C26H22F6O3 and a molecular weight of 496.45 g/mol. Its IUPAC name is [4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate
PubChem CID89142252
Molecular FormulaC26H22F6O3
Molecular Weight496.45 g/mol
Exact Mass496.15
IUPAC Name[4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate
SMILESCCC(C)(C)Oc1ccc(-c2ccc(OC(=O)c3ccccc3)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C26H22F6O3/c1-4-24(2,3)35-22-13-11-18(15-20(22)26(30,31)32)17-10-12-21(19(14-17)25(27,28)29)34-23(33)16-8-6-5-7-9-16/h5-15H,4H2,1-3H3
InChIKeyPBICRWTYPBJHGC-UHFFFAOYSA-N
XLogP8.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate?
The IUPAC name of [4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate (CID 89142252) is [4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate.
What is the SMILES notation for [4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate?
The canonical SMILES for [4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate is CCC(C)(C)Oc1ccc(-c2ccc(OC(=O)c3ccccc3)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of [4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate?
The InChIKey is PBICRWTYPBJHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6O3/c1-4-24(2,3)35-22-13-11-18(15-20(22)26(30,31)32)17-10-12-21(19(14-17)25(27,28)29)34-23(33)16-8-6-5-7-9-16/h5-15H,4H2,1-3H3.
What are the key properties of [4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate?
[4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate has a molecular weight of 496.45 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate is sourced from PubChem (CID 89142252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).