methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate

C17H11F3O2 — CID 70838890

IUPACmethyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(C#Cc2ccccc2)c1
InChIInChI=1S/C17H11F3O2/c1-22-16(21)14-9-10-15(17(18,19)20)13(11-14)8-7-12-5-3-2-4-6-12/h2-6,9-11H,1H3
InChIKeyLZXLXLTWIOMYOI-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.89
Rot. Bonds1

About methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate

methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate (PubChem CID 70838890) has the molecular formula C17H11F3O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
PubChem CID70838890
Molecular FormulaC17H11F3O2
Molecular Weight304.27 g/mol
Exact Mass304.07
IUPAC Namemethyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(C#Cc2ccccc2)c1
InChIInChI=1S/C17H11F3O2/c1-22-16(21)14-9-10-15(17(18,19)20)13(11-14)8-7-12-5-3-2-4-6-12/h2-6,9-11H,1H3
InChIKeyLZXLXLTWIOMYOI-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-(2-phenylethynyl)-4-(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

methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
CID 145169423
CID 145169423
methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
CID 143638703
methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate
CID 138543131
methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
CID 58020795
methyl 2-(2-phenylethynyl)pyridine-4-carboxylate
CID 22097571
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
CID 14593436
methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate
CID 102492554
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate (CID 70838890) is methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(C#Cc2ccccc2)c1.
What is the InChIKey of methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate?
The InChIKey is LZXLXLTWIOMYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O2/c1-22-16(21)14-9-10-15(17(18,19)20)13(11-14)8-7-12-5-3-2-4-6-12/h2-6,9-11H,1H3.
What are the key properties of methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate?
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate has a molecular weight of 304.27 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 70838890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).