(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate

C15H5F5O2 — CID 50936844

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H5F5O2/c1-2-7-3-5-8(6-4-7)15(21)22-14-12(19)10(17)9(16)11(18)13(14)20/h1,3-6H
InChIKeyQWWOHCXJMFLCFJ-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.58
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate

(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate (PubChem CID 50936844) has the molecular formula C15H5F5O2 and a molecular weight of 312.19 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
PubChem CID50936844
Molecular FormulaC15H5F5O2
Molecular Weight312.19 g/mol
Exact Mass312.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H5F5O2/c1-2-7-3-5-8(6-4-7)15(21)22-14-12(19)10(17)9(16)11(18)13(14)20/h1,3-6H
InChIKeyQWWOHCXJMFLCFJ-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.58
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate (CID 50936844) is (2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate is C#Cc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate?
The InChIKey is QWWOHCXJMFLCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F5O2/c1-2-7-3-5-8(6-4-7)15(21)22-14-12(19)10(17)9(16)11(18)13(14)20/h1,3-6H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate?
(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate has a molecular weight of 312.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate is sourced from PubChem (CID 50936844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).