(2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate

C19H19F3O3 — CID 135369091

IUPAC(2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate
SMILESCOc1ccc(OC(=O)Cc2cc(F)c(F)cc2F)c(C(C)(C)C)c1
InChIInChI=1S/C19H19F3O3/c1-19(2,3)13-9-12(24-4)5-6-17(13)25-18(23)8-11-7-15(21)16(22)10-14(11)20/h5-7,9-10H,8H2,1-4H3
InChIKeyXFMBBIAGVGUDSL-UHFFFAOYSA-N
MW352.35 g/mol
LogP4.56
Rot. Bonds4

About (2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate

(2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate (PubChem CID 135369091) has the molecular formula C19H19F3O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is (2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate.

Molecular Properties

Compound Name(2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate
PubChem CID135369091
Molecular FormulaC19H19F3O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name(2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate
SMILESCOc1ccc(OC(=O)Cc2cc(F)c(F)cc2F)c(C(C)(C)C)c1
InChIInChI=1S/C19H19F3O3/c1-19(2,3)13-9-12(24-4)5-6-17(13)25-18(23)8-11-7-15(21)16(22)10-14(11)20/h5-7,9-10H,8H2,1-4H3
InChIKeyXFMBBIAGVGUDSL-UHFFFAOYSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate
CID 135369086
(2-tert-butyl-4-methoxyphenyl) 2-(1-adamantyl)acetate
CID 159232362
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
(2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate
CID 135368910
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
2-(2-tert-butyl-4-methoxyphenoxy)acetohydrazide
CID 63576141
2-amino-4-(2-tert-butyl-4-methoxyphenoxy)butanoic acid
CID 63039139
(4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate
CID 55364110
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601
2-[[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]amino]propanoic acid
CID 16642065
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-5-chlorobenzaldehyde
CID 22687213

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate?
The IUPAC name of (2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate (CID 135369091) is (2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate.
What is the SMILES notation for (2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate?
The canonical SMILES for (2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate is COc1ccc(OC(=O)Cc2cc(F)c(F)cc2F)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate?
The InChIKey is XFMBBIAGVGUDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O3/c1-19(2,3)13-9-12(24-4)5-6-17(13)25-18(23)8-11-7-15(21)16(22)10-14(11)20/h5-7,9-10H,8H2,1-4H3.
What are the key properties of (2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate?
(2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate has a molecular weight of 352.35 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate is sourced from PubChem (CID 135369091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).