ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate

C14H15F3O4 — CID 134644300

IUPACethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(CCC(=O)OC)cc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3O4/c1-3-21-13(19)10-6-9(4-5-12(18)20-2)7-11(8-10)14(15,16)17/h6-8H,3-5H2,1-2H3
InChIKeyHDNVYBCXYZIHFB-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.99
Rot. Bonds5

About ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate

ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate (PubChem CID 134644300) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
PubChem CID134644300
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Nameethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(CCC(=O)OC)cc(C(F)(F)F)c1
InChIInChI=1S/C14H15F3O4/c1-3-21-13(19)10-6-9(4-5-12(18)20-2)7-11(8-10)14(15,16)17/h6-8H,3-5H2,1-2H3
InChIKeyHDNVYBCXYZIHFB-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134648734
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
1-[3-ethyl-5-(trifluoromethyl)phenyl]ethanone
CID 146358849
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
ethyl 3-[3-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632610
ethyl 2-[3-methoxy-5-(trifluoromethyl)phenyl]acetate
CID 134633121

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate (CID 134644300) is ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(CCC(=O)OC)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate?
The InChIKey is HDNVYBCXYZIHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-3-21-13(19)10-6-9(4-5-12(18)20-2)7-11(8-10)14(15,16)17/h6-8H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate?
ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate has a molecular weight of 304.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134644300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).