1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene

C38H46F4 — CID 89045836

About 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene

1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene (PubChem CID 89045836) has the molecular formula C38H46F4 and a molecular weight of 578.78 g/mol. Its IUPAC name is 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene.

Molecular Properties

• Compound Name: 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene
• PubChem CID: 89045836
• Molecular Formula: C38H46F4
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.35
• IUPAC Name: 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene
• SMILES: C/C=C(C(\F)=C(\F)C(C)CC)/c1ccc(-c2ccc(C3=CCC(C4CCC(CC/C=C/C)CC4)CC3)c(F)c2F)cc1
• InChI: InChI=1S/C38H46F4/c1-5-8-9-10-26-11-13-27(14-12-26)28-15-17-30(18-16-28)33-23-24-34(38(42)37(33)41)31-21-19-29(20-22-31)32(7-3)36(40)35(39)25(4)6-2/h5,7-8,17,19-28H,6,9-16,18H2,1-4H3/b8-5+,32-7-,36-35-
• InChIKey: AYQOMOQXWPCZGY-XJIXQHHCSA-N
• XLogP: 12.58
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene?

The IUPAC name of 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene (CID 89045836) is 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene.

What is the SMILES notation for 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene?

The canonical SMILES for 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene is C/C=C(C(\F)=C(\F)C(C)CC)/c1ccc(-c2ccc(C3=CCC(C4CCC(CC/C=C/C)CC4)CC3)c(F)c2F)cc1.

What is the InChIKey of 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene?

The InChIKey is AYQOMOQXWPCZGY-XJIXQHHCSA-N. The full InChI is InChI=1S/C38H46F4/c1-5-8-9-10-26-11-13-27(14-12-26)28-15-17-30(18-16-28)33-23-24-34(38(42)37(33)41)31-21-19-29(20-22-31)32(7-3)36(40)35(39)25(4)6-2/h5,7-8,17,19-28H,6,9-16,18H2,1-4H3/b8-5+,32-7-,36-35-.

What are the key properties of 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene?

1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene has a molecular weight of 578.78 g/mol, XLogP of 12.58, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 89045836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).