1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene

C34H37F3O2 — CID 89430495

About 1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene

1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene (PubChem CID 89430495) has the molecular formula C34H37F3O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
• PubChem CID: 89430495
• Molecular Formula: C34H37F3O2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.27
• IUPAC Name: 1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
• SMILES: C=CCCOc1ccc(/C=C/c2ccc(-c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)cc2)c(F)c1
• InChI: InChI=1S/C34H37F3O2/c1-3-5-21-38-28-16-13-26(14-17-28)31-20-19-30(33(36)34(31)37)25-10-7-24(8-11-25)9-12-27-15-18-29(23-32(27)35)39-22-6-4-2/h4,7-12,15,18-20,23,26,28H,2-3,5-6,13-14,16-17,21-22H2,1H3/b12-9+
• InChIKey: UIRLOLAABMDGOQ-FMIVXFBMSA-N
• XLogP: 9.74
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene?

The IUPAC name of 1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene (CID 89430495) is 1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene.

What is the SMILES notation for 1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene?

The canonical SMILES for 1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene is C=CCCOc1ccc(/C=C/c2ccc(-c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)cc2)c(F)c1.

What is the InChIKey of 1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene?

The InChIKey is UIRLOLAABMDGOQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H37F3O2/c1-3-5-21-38-28-16-13-26(14-17-28)31-20-19-30(33(36)34(31)37)25-10-7-24(8-11-25)9-12-27-15-18-29(23-32(27)35)39-22-6-4-2/h4,7-12,15,18-20,23,26,28H,2-3,5-6,13-14,16-17,21-22H2,1H3/b12-9+.

What are the key properties of 1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene?

1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene has a molecular weight of 534.66 g/mol, XLogP of 9.74, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene is sourced from PubChem (CID 89430495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).