1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene

C46H59F3O2 — CID 59638869

IUPAC1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)c(F)c2)cc1F
InChIInChI=1S/C46H59F3O2/c1-3-5-7-9-11-13-15-17-19-21-33-50-45-31-27-39(36-43(45)48)24-23-38-25-29-41(42(47)35-38)30-26-40-28-32-46(44(49)37-40)51-34-22-20-18-16-14-12-10-8-6-4-2/h25,27-29,31-32,35-37H,3-22,33-34H2,1-2H3
InChIKeyGEPKTECWDHSHJH-UHFFFAOYSA-N
MW700.97 g/mol
LogP13.50
Rot. Bonds24

About 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene

1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene (PubChem CID 59638869) has the molecular formula C46H59F3O2 and a molecular weight of 700.97 g/mol. Its IUPAC name is 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene.

Molecular Properties

Compound Name1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
PubChem CID59638869
Molecular FormulaC46H59F3O2
Molecular Weight700.97 g/mol
Exact Mass700.45
IUPAC Name1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)c(F)c2)cc1F
InChIInChI=1S/C46H59F3O2/c1-3-5-7-9-11-13-15-17-19-21-33-50-45-31-27-39(36-43(45)48)24-23-38-25-29-41(42(47)35-38)30-26-40-28-32-46(44(49)37-40)51-34-22-20-18-16-14-12-10-8-6-4-2/h25,27-29,31-32,35-37H,3-22,33-34H2,1-2H3
InChIKeyGEPKTECWDHSHJH-UHFFFAOYSA-N
XLogP13.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.97
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
CID 59861149
2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine
CID 59638879
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
CID 101363359
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
CID 176587016
bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 101035151
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene?
The IUPAC name of 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene (CID 59638869) is 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene.
What is the SMILES notation for 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene?
The canonical SMILES for 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene is CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCCCCCC)c(F)c3)c(F)c2)cc1F.
What is the InChIKey of 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene?
The InChIKey is GEPKTECWDHSHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59F3O2/c1-3-5-7-9-11-13-15-17-19-21-33-50-45-31-27-39(36-43(45)48)24-23-38-25-29-41(42(47)35-38)30-26-40-28-32-46(44(49)37-40)51-34-22-20-18-16-14-12-10-8-6-4-2/h25,27-29,31-32,35-37H,3-22,33-34H2,1-2H3.
What are the key properties of 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene?
1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene has a molecular weight of 700.97 g/mol, XLogP of 13.50, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene is sourced from PubChem (CID 59638869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).