(2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate

C20H15F5O3 — CID 155899419

IUPAC(2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate
SMILESC#Cc1ccc(OCCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C20H15F5O3/c1-2-12-7-9-13(10-8-12)27-11-5-3-4-6-14(26)28-20-18(24)16(22)15(21)17(23)19(20)25/h1,7-10H,3-6,11H2
InChIKeyUJEYFUDHKGNQFF-UHFFFAOYSA-N
MW398.33 g/mol
LogP4.91
Rot. Bonds8

About (2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate

(2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate (PubChem CID 155899419) has the molecular formula C20H15F5O3 and a molecular weight of 398.33 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate
PubChem CID155899419
Molecular FormulaC20H15F5O3
Molecular Weight398.33 g/mol
Exact Mass398.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate
SMILESC#Cc1ccc(OCCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C20H15F5O3/c1-2-12-7-9-13(10-8-12)27-11-5-3-4-6-14(26)28-20-18(24)16(22)15(21)17(23)19(20)25/h1,7-10H,3-6,11H2
InChIKeyUJEYFUDHKGNQFF-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate 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

bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
CID 157482540
(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
CID 50936844
[4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102352497
5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
CID 91705769
[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
CID 101166363
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
(3,4,5-trifluorophenyl) 7-(3,4,5-trifluorophenoxy)heptanoate
CID 123631065
1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729629

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate (CID 155899419) is (2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate is C#Cc1ccc(OCCCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate?
The InChIKey is UJEYFUDHKGNQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5O3/c1-2-12-7-9-13(10-8-12)27-11-5-3-4-6-14(26)28-20-18(24)16(22)15(21)17(23)19(20)25/h1,7-10H,3-6,11H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate?
(2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate has a molecular weight of 398.33 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 6-(4-ethynylphenoxy)hexanoate is sourced from PubChem (CID 155899419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).