ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate

C17H13F3O3 — CID 59842433

IUPACethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCOC(=O)C(=O)c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C17H13F3O3/c1-2-23-16(22)15(21)12-7-5-6-11(10-12)13-8-3-4-9-14(13)17(18,19)20/h3-10H,2H2,1H3
InChIKeyYHZXDSDAOPMRSV-UHFFFAOYSA-N
MW322.28 g/mol
LogP4.12
Rot. Bonds4

About ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate

ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 59842433) has the molecular formula C17H13F3O3 and a molecular weight of 322.28 g/mol. Its IUPAC name is ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID59842433
Molecular FormulaC17H13F3O3
Molecular Weight322.28 g/mol
Exact Mass322.08
IUPAC Nameethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCCOC(=O)C(=O)c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C17H13F3O3/c1-2-23-16(22)15(21)12-7-5-6-11(10-12)13-8-3-4-9-14(13)17(18,19)20/h3-10H,2H2,1H3
InChIKeyYHZXDSDAOPMRSV-UHFFFAOYSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate (CID 59842433) is ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate is CCOC(=O)C(=O)c1cccc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is YHZXDSDAOPMRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O3/c1-2-23-16(22)15(21)12-7-5-6-11(10-12)13-8-3-4-9-14(13)17(18,19)20/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate?
ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 322.28 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[3-[2-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 59842433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).