2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene

C40H47F3O — CID 67739819

About 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene (PubChem CID 67739819) has the molecular formula C40H47F3O and a molecular weight of 600.81 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene
• PubChem CID: 67739819
• Molecular Formula: C40H47F3O
• Molecular Weight: 600.81 g/mol
• Exact Mass: 600.36
• IUPAC Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene
• SMILES: C=CCCCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F
• InChI: InChI=1S/C40H47F3O/c1-3-5-7-9-28-10-12-29(13-11-28)30-14-18-32(19-15-30)35-23-22-34(27-37(35)41)31-16-20-33(21-17-31)36-24-25-38(40(43)39(36)42)44-26-8-6-4-2/h4,16-18,20-25,27-30H,2-3,5-15,19,26H2,1H3
• InChIKey: YOPFMEPUKICZPK-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.81
LogP ≤ 5	12.35
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 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene (CID 67739819) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene?

The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene is C=CCCCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F.

What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene?

The InChIKey is YOPFMEPUKICZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3O/c1-3-5-7-9-28-10-12-29(13-11-28)30-14-18-32(19-15-30)35-23-22-34(27-37(35)41)31-16-20-33(21-17-31)36-24-25-38(40(43)39(36)42)44-26-8-6-4-2/h4,16-18,20-25,27-30H,2-3,5-15,19,26H2,1H3.

What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene?

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene has a molecular weight of 600.81 g/mol, XLogP of 12.35, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pent-4-enoxybenzene is sourced from PubChem (CID 67739819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).