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

C32H37F — CID 139876484

IUPAC6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc3c(F)c(CCC4CCC(CC)CC4)ccc3c2)cc1
InChIInChI=1S/C32H37F/c1-3-5-6-25-11-13-26(14-12-25)15-16-28-18-22-31-30(23-28)21-20-29(32(31)33)19-17-27-9-7-24(4-2)8-10-27/h11-14,18,20-24,27H,3-10,17,19H2,1-2H3
InChIKeyNEPVNGDXHBLNNX-UHFFFAOYSA-N
MW440.65 g/mol
LogP8.87
Rot. Bonds7

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

6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene (PubChem CID 139876484) has the molecular formula C32H37F and a molecular weight of 440.65 g/mol. Its IUPAC name is 6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
PubChem CID139876484
Molecular FormulaC32H37F
Molecular Weight440.65 g/mol
Exact Mass440.29
IUPAC Name6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
SMILESCCCCc1ccc(C#Cc2ccc3c(F)c(CCC4CCC(CC)CC4)ccc3c2)cc1
InChIInChI=1S/C32H37F/c1-3-5-6-25-11-13-26(14-12-25)15-16-28-18-22-31-30(23-28)21-20-29(32(31)33)19-17-27-9-7-24(4-2)8-10-27/h11-14,18,20-24,27H,3-10,17,19H2,1-2H3
InChIKeyNEPVNGDXHBLNNX-UHFFFAOYSA-N
XLogP8.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 58.87
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-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876469
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875999
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876991
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 139875831
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-6-pentylnaphthalene
CID 139861709
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876353
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene?
The IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene (CID 139876484) is 6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene?
The canonical SMILES for 6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene is CCCCc1ccc(C#Cc2ccc3c(F)c(CCC4CCC(CC)CC4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene?
The InChIKey is NEPVNGDXHBLNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F/c1-3-5-6-25-11-13-26(14-12-25)15-16-28-18-22-31-30(23-28)21-20-29(32(31)33)19-17-27-9-7-24(4-2)8-10-27/h11-14,18,20-24,27H,3-10,17,19H2,1-2H3.
What are the key properties of 6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene?
6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene has a molecular weight of 440.65 g/mol, XLogP of 8.87, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139876484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).