ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate

C15H17F3O4 — CID 134644955

IUPACethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)CCc1ccc(C(F)(F)F)cc1C(=O)OCC
InChIInChI=1S/C15H17F3O4/c1-3-21-13(19)8-6-10-5-7-11(15(16,17)18)9-12(10)14(20)22-4-2/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyIGWWFTZDHBERGZ-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.38
Rot. Bonds6

About ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate

ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate (PubChem CID 134644955) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
PubChem CID134644955
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Nameethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)CCc1ccc(C(F)(F)F)cc1C(=O)OCC
InChIInChI=1S/C15H17F3O4/c1-3-21-13(19)8-6-10-5-7-11(15(16,17)18)9-12(10)14(20)22-4-2/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyIGWWFTZDHBERGZ-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
ethyl 2-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641178
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
CID 134641119
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 5-[2,4-bis(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146008654
ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
CID 134642317

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate (CID 134644955) is ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate is CCOC(=O)CCc1ccc(C(F)(F)F)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate?
The InChIKey is IGWWFTZDHBERGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-3-21-13(19)8-6-10-5-7-11(15(16,17)18)9-12(10)14(20)22-4-2/h5,7,9H,3-4,6,8H2,1-2H3.
What are the key properties of ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate?
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate has a molecular weight of 318.29 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134644955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).