4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol

C26H18F4O2 — CID 122666384

IUPAC4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol
SMILESCCCCOc1c(F)c(F)c(C#Cc2ccc(C#Cc3ccc(O)cc3)cc2)c(F)c1F
InChIInChI=1S/C26H18F4O2/c1-2-3-16-32-26-24(29)22(27)21(23(28)25(26)30)15-12-18-7-4-17(5-8-18)6-9-19-10-13-20(31)14-11-19/h4-5,7-8,10-11,13-14,31H,2-3,16H2,1H3
InChIKeyXJYMIGUHOFNPOL-UHFFFAOYSA-N
MW438.42 g/mol
LogP5.93
Rot. Bonds4

About 4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol

4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol (PubChem CID 122666384) has the molecular formula C26H18F4O2 and a molecular weight of 438.42 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol.

Molecular Properties

Compound Name4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol
PubChem CID122666384
Molecular FormulaC26H18F4O2
Molecular Weight438.42 g/mol
Exact Mass438.12
IUPAC Name4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol
SMILESCCCCOc1c(F)c(F)c(C#Cc2ccc(C#Cc3ccc(O)cc3)cc2)c(F)c1F
InChIInChI=1S/C26H18F4O2/c1-2-3-16-32-26-24(29)22(27)21(23(28)25(26)30)15-12-18-7-4-17(5-8-18)6-9-19-10-13-20(31)14-11-19/h4-5,7-8,10-11,13-14,31H,2-3,16H2,1H3
InChIKeyXJYMIGUHOFNPOL-UHFFFAOYSA-N
XLogP5.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene
CID 102017762
(4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene
CID 101091223
[4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate
CID 101051795
[4-[2-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 100951426
[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 100951436
2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 139757238
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
4-octadecoxyphenol
CID 22179059
2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol
CID 58721263
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
4-butoxy-2,3,5,6-tetrafluorobenzoic acid
CID 4771143
3-butoxy-1,2,4,5-tetrafluorobenzene
CID 22416140

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol?
The IUPAC name of 4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol (CID 122666384) is 4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol.
What is the SMILES notation for 4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol?
The canonical SMILES for 4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol is CCCCOc1c(F)c(F)c(C#Cc2ccc(C#Cc3ccc(O)cc3)cc2)c(F)c1F.
What is the InChIKey of 4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol?
The InChIKey is XJYMIGUHOFNPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4O2/c1-2-3-16-32-26-24(29)22(27)21(23(28)25(26)30)15-12-18-7-4-17(5-8-18)6-9-19-10-13-20(31)14-11-19/h4-5,7-8,10-11,13-14,31H,2-3,16H2,1H3.
What are the key properties of 4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol?
4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol has a molecular weight of 438.42 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol is sourced from PubChem (CID 122666384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).