6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene

C32H31F — CID 139876353

IUPAC6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
SMILESCCCCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(CC)ccc4c3)cc2)cc1
InChIInChI=1S/C32H31F/c1-3-5-6-24-7-9-25(10-8-24)11-12-26-13-15-27(16-14-26)17-18-28-19-22-31-30(23-28)21-20-29(4-2)32(31)33/h7-10,13-16,19-23H,3-6,11-12H2,1-2H3
InChIKeyZPHDXNXPAPJSOP-UHFFFAOYSA-N
MW434.60 g/mol
LogP8.07
Rot. Bonds7

About 6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene

6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene (PubChem CID 139876353) has the molecular formula C32H31F and a molecular weight of 434.60 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
PubChem CID139876353
Molecular FormulaC32H31F
Molecular Weight434.60 g/mol
Exact Mass434.24
IUPAC Name6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
SMILESCCCCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(CC)ccc4c3)cc2)cc1
InChIInChI=1S/C32H31F/c1-3-5-6-24-7-9-25(10-8-24)11-12-26-13-15-27(16-14-26)17-18-28-19-22-31-30(23-28)21-20-29(4-2)32(31)33/h7-10,13-16,19-23H,3-6,11-12H2,1-2H3
InChIKeyZPHDXNXPAPJSOP-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139850694
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139850661
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876991
1-fluoro-2-propyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877196
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-heptylnaphthalene
CID 139876124

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene?
The IUPAC name of 6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene (CID 139876353) is 6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene.
What is the SMILES notation for 6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene?
The canonical SMILES for 6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene is CCCCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(CC)ccc4c3)cc2)cc1.
What is the InChIKey of 6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene?
The InChIKey is ZPHDXNXPAPJSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F/c1-3-5-6-24-7-9-25(10-8-24)11-12-26-13-15-27(16-14-26)17-18-28-19-22-31-30(23-28)21-20-29(4-2)32(31)33/h7-10,13-16,19-23H,3-6,11-12H2,1-2H3.
What are the key properties of 6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene?
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene has a molecular weight of 434.60 g/mol, XLogP of 8.07, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene is sourced from PubChem (CID 139876353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).