6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene

C31H40F2O — CID 139849866

About 6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene

6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139849866) has the molecular formula C31H40F2O and a molecular weight of 466.66 g/mol. Its IUPAC name is 6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139849866
• Molecular Formula: C31H40F2O
• Molecular Weight: 466.66 g/mol
• Exact Mass: 466.30
• IUPAC Name: 6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: CC=CCOc1ccc2c(c1)CCC(c1c(F)cc(C3CCC(CCCCC)CC3)cc1F)C2
• InChI: InChI=1S/C31H40F2O/c1-3-5-7-8-22-9-11-23(12-10-22)27-20-29(32)31(30(33)21-27)26-14-13-25-19-28(34-17-6-4-2)16-15-24(25)18-26/h4,6,15-16,19-23,26H,3,5,7-14,17-18H2,1-2H3
• InChIKey: QOFSBCARIGWJCW-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.66
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene (CID 139849866) is 6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene is CC=CCOc1ccc2c(c1)CCC(c1c(F)cc(C3CCC(CCCCC)CC3)cc1F)C2.

What is the InChIKey of 6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?

The InChIKey is QOFSBCARIGWJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2O/c1-3-5-7-8-22-9-11-23(12-10-22)27-20-29(32)31(30(33)21-27)26-14-13-25-19-28(34-17-6-4-2)16-15-24(25)18-26/h4,6,15-16,19-23,26H,3,5,7-14,17-18H2,1-2H3.

What are the key properties of 6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?

6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 466.66 g/mol, XLogP of 9.05, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139849866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).