ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate

C17H9F5O2 — CID 45378561

IUPACethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C17H9F5O2/c1-2-24-17(23)10-6-3-9(4-7-10)5-8-11-12(18)14(20)16(22)15(21)13(11)19/h3-4,6-7H,2H2,1H3
InChIKeyBPLWMYHEJQGWPM-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.96
Rot. Bonds2

About ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate

ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate (PubChem CID 45378561) has the molecular formula C17H9F5O2 and a molecular weight of 340.25 g/mol. Its IUPAC name is ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
PubChem CID45378561
Molecular FormulaC17H9F5O2
Molecular Weight340.25 g/mol
Exact Mass340.05
IUPAC Nameethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C17H9F5O2/c1-2-24-17(23)10-6-3-9(4-7-10)5-8-11-12(18)14(20)16(22)15(21)13(11)19/h3-4,6-7H,2H2,1H3
InChIKeyBPLWMYHEJQGWPM-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
CID 67947952
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928
ethyl 3-[2-[4-[2-[4-[2-(3-ethoxycarbonyl-5-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-hydroxybenzoate
CID 11577608

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate (CID 45378561) is ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate?
The InChIKey is BPLWMYHEJQGWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F5O2/c1-2-24-17(23)10-6-3-9(4-7-10)5-8-11-12(18)14(20)16(22)15(21)13(11)19/h3-4,6-7H,2H2,1H3.
What are the key properties of ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate?
ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate has a molecular weight of 340.25 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate is sourced from PubChem (CID 45378561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).