1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene

C43H53F3O — CID 67739766

About 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene

1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene (PubChem CID 67739766) has the molecular formula C43H53F3O and a molecular weight of 642.89 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene
• PubChem CID: 67739766
• Molecular Formula: C43H53F3O
• Molecular Weight: 642.89 g/mol
• Exact Mass: 642.40
• IUPAC Name: 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene
• SMILES: C=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
• InChI: InChI=1S/C43H53F3O/c1-3-5-7-8-9-10-11-29-47-41-28-27-39(42(45)43(41)46)36-23-19-34(20-24-36)37-25-26-38(40(44)30-37)35-21-17-33(18-22-35)32-15-13-31(14-16-32)12-6-4-2/h4,19-21,23-28,30-33H,2-3,5-18,22,29H2,1H3
• InChIKey: RJFXAMGJOPPXBH-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.89
LogP ≤ 5	13.52
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 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene?

The IUPAC name of 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene (CID 67739766) is 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene.

What is the SMILES notation for 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene?

The canonical SMILES for 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene is C=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1.

What is the InChIKey of 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene?

The InChIKey is RJFXAMGJOPPXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F3O/c1-3-5-7-8-9-10-11-29-47-41-28-27-39(42(45)43(41)46)36-23-19-34(20-24-36)37-25-26-38(40(44)30-37)35-21-17-33(18-22-35)32-15-13-31(14-16-32)12-6-4-2/h4,19-21,23-28,30-33H,2-3,5-18,22,29H2,1H3.

What are the key properties of 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene?

1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene has a molecular weight of 642.89 g/mol, XLogP of 13.52, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-nonoxybenzene is sourced from PubChem (CID 67739766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).