[3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate

C19H17F3O4 — CID 127033386

IUPAC[3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate
SMILESCCOC(=O)C(COC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3O4/c1-2-25-18(24)16(12-26-17(23)14-6-4-3-5-7-14)13-8-10-15(11-9-13)19(20,21)22/h3-11,16H,2,12H2,1H3
InChIKeyGVYQRFCHUWGPRU-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.21
Rot. Bonds6

About [3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate

[3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate (PubChem CID 127033386) has the molecular formula C19H17F3O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is [3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate.

Molecular Properties

Compound Name[3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate
PubChem CID127033386
Molecular FormulaC19H17F3O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name[3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate
SMILESCCOC(=O)C(COC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3O4/c1-2-25-18(24)16(12-26-17(23)14-6-4-3-5-7-14)13-8-10-15(11-9-13)19(20,21)22/h3-11,16H,2,12H2,1H3
InChIKeyGVYQRFCHUWGPRU-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate?
The IUPAC name of [3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate (CID 127033386) is [3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate.
What is the SMILES notation for [3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate?
The canonical SMILES for [3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate is CCOC(=O)C(COC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate?
The InChIKey is GVYQRFCHUWGPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O4/c1-2-25-18(24)16(12-26-17(23)14-6-4-3-5-7-14)13-8-10-15(11-9-13)19(20,21)22/h3-11,16H,2,12H2,1H3.
What are the key properties of [3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate?
[3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate has a molecular weight of 366.34 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate is sourced from PubChem (CID 127033386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).