6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene

C31H33F5O — CID 139874142

About 6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene

6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene (PubChem CID 139874142) has the molecular formula C31H33F5O and a molecular weight of 516.59 g/mol. Its IUPAC name is 6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
• PubChem CID: 139874142
• Molecular Formula: C31H33F5O
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.25
• IUPAC Name: 6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
• SMILES: C=CCCC1CCC(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C31H33F5O/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-12-16-26-25(17-22)15-14-24(29(26)34)13-11-23-18-27(32)30(28(33)19-23)37-31(35)36/h2,12,14-21,31H,1,3-11,13H2
• InChIKey: YKTIUWCNPQAAFY-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene?

The IUPAC name of 6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene (CID 139874142) is 6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene.

What is the SMILES notation for 6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene?

The canonical SMILES for 6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene is C=CCCC1CCC(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)CC1.

What is the InChIKey of 6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene?

The InChIKey is YKTIUWCNPQAAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F5O/c1-2-3-4-20-5-7-21(8-6-20)9-10-22-12-16-26-25(17-22)15-14-24(29(26)34)13-11-23-18-27(32)30(28(33)19-23)37-31(35)36/h2,12,14-21,31H,1,3-11,13H2.

What are the key properties of 6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene?

6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene has a molecular weight of 516.59 g/mol, XLogP of 9.35, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139874142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).