[4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate

C28H26F6O3 — CID 89142351

IUPAC[4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate
SMILESCCC(C)Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccccc3)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C28H26F6O3/c1-5-17(2)36-23-13-11-19(15-21(23)27(29,30)31)26(3,4)20-12-14-24(22(16-20)28(32,33)34)37-25(35)18-9-7-6-8-10-18/h6-17H,5H2,1-4H3
InChIKeyVEXBSWAEGINELQ-UHFFFAOYSA-N
MW524.50 g/mol
LogP8.45
Rot. Bonds7

About [4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate

[4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate (PubChem CID 89142351) has the molecular formula C28H26F6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is [4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate
PubChem CID89142351
Molecular FormulaC28H26F6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Name[4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate
SMILESCCC(C)Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccccc3)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C28H26F6O3/c1-5-17(2)36-23-13-11-19(15-21(23)27(29,30)31)26(3,4)20-12-14-24(22(16-20)28(32,33)34)37-25(35)18-9-7-6-8-10-18/h6-17H,5H2,1-4H3
InChIKeyVEXBSWAEGINELQ-UHFFFAOYSA-N
XLogP8.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate
CID 89142252
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
4-butan-2-yloxy-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 115468073
(2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate
CID 599426
4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
CID 18446951
(2-tert-butylphenyl) benzoate
CID 734595
methyl 3-benzoyloxy-5-butan-2-yloxybenzoate
CID 91026073
(2-chlorophenyl) 4-(2-phenylpropan-2-yl)benzoate
CID 22994708
benzoyl 2-benzoyloxy-5-tert-butylbenzoate
CID 169004309
[5-tert-butyl-2-(methoxymethoxy)phenyl] benzoate
CID 71511931
[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
CID 20611974
5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid
CID 54854474

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate?
The IUPAC name of [4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate (CID 89142351) is [4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate.
What is the SMILES notation for [4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate?
The canonical SMILES for [4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate is CCC(C)Oc1ccc(C(C)(C)c2ccc(OC(=O)c3ccccc3)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of [4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate?
The InChIKey is VEXBSWAEGINELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6O3/c1-5-17(2)36-23-13-11-19(15-21(23)27(29,30)31)26(3,4)20-12-14-24(22(16-20)28(32,33)34)37-25(35)18-9-7-6-8-10-18/h6-17H,5H2,1-4H3.
What are the key properties of [4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate?
[4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate has a molecular weight of 524.50 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate is sourced from PubChem (CID 89142351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).