1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene

C40H46F4O — CID 67740248

About 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene

1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene (PubChem CID 67740248) has the molecular formula C40H46F4O and a molecular weight of 618.80 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
• PubChem CID: 67740248
• Molecular Formula: C40H46F4O
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.35
• IUPAC Name: 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
• SMILES: C/C=C/CCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C40H46F4O/c1-3-5-7-9-27-10-12-28(13-11-27)29-14-16-30(17-15-29)33-22-23-34(38(42)37(33)41)31-18-20-32(21-19-31)35-24-25-36(40(44)39(35)43)45-26-8-6-4-2/h3,5,16,18-25,27-29H,4,6-15,17,26H2,1-2H3/b5-3+
• InChIKey: OMWYGONDMNNSDT-HWKANZROSA-N
• XLogP: 12.49
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	12.49
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-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene?

The IUPAC name of 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene (CID 67740248) is 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene.

What is the SMILES notation for 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene?

The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene is C/C=C/CCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.

What is the InChIKey of 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene?

The InChIKey is OMWYGONDMNNSDT-HWKANZROSA-N. The full InChI is InChI=1S/C40H46F4O/c1-3-5-7-9-27-10-12-28(13-11-27)29-14-16-30(17-15-29)33-22-23-34(38(42)37(33)41)31-18-20-32(21-19-31)35-24-25-36(40(44)39(35)43)45-26-8-6-4-2/h3,5,16,18-25,27-29H,4,6-15,17,26H2,1-2H3/b5-3+.

What are the key properties of 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene?

1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene has a molecular weight of 618.80 g/mol, XLogP of 12.49, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene is sourced from PubChem (CID 67740248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).