[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate

C27H23F3O3 — CID 102373127

IUPAC[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
SMILESCCCCCCOc1ccc(C#Cc2cc(F)c(OC(=O)c3ccc(F)cc3)c(F)c2)cc1
InChIInChI=1S/C27H23F3O3/c1-2-3-4-5-16-32-23-14-8-19(9-15-23)6-7-20-17-24(29)26(25(30)18-20)33-27(31)21-10-12-22(28)13-11-21/h8-15,17-18H,2-5,16H2,1H3
InChIKeyXGMXGBQMRMTVAJ-UHFFFAOYSA-N
MW452.47 g/mol
LogP6.68
Rot. Bonds8

About [2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate

[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate (PubChem CID 102373127) has the molecular formula C27H23F3O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is [2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
PubChem CID102373127
Molecular FormulaC27H23F3O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
SMILESCCCCCCOc1ccc(C#Cc2cc(F)c(OC(=O)c3ccc(F)cc3)c(F)c2)cc1
InChIInChI=1S/C27H23F3O3/c1-2-3-4-5-16-32-23-14-8-19(9-15-23)6-7-20-17-24(29)26(25(30)18-20)33-27(31)21-10-12-22(28)13-11-21/h8-15,17-18H,2-5,16H2,1H3
InChIKeyXGMXGBQMRMTVAJ-UHFFFAOYSA-N
XLogP6.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,6-difluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373128
[2,6-difluoro-4-[2-(4-nonoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373130
[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate
CID 102373137
(2,6-difluorophenyl) 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 102018022
(2,6-difluorophenyl) 4-[2-(4-hexoxyphenyl)ethynyl]benzoate
CID 102018045
(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
CID 102018030
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate (CID 102373127) is [2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate is CCCCCCOc1ccc(C#Cc2cc(F)c(OC(=O)c3ccc(F)cc3)c(F)c2)cc1.
What is the InChIKey of [2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate?
The InChIKey is XGMXGBQMRMTVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O3/c1-2-3-4-5-16-32-23-14-8-19(9-15-23)6-7-20-17-24(29)26(25(30)18-20)33-27(31)21-10-12-22(28)13-11-21/h8-15,17-18H,2-5,16H2,1H3.
What are the key properties of [2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate?
[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate has a molecular weight of 452.47 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 102373127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).