1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene

C33H34F6 — CID 88856447

About 1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene

1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene (PubChem CID 88856447) has the molecular formula C33H34F6 and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene
• PubChem CID: 88856447
• Molecular Formula: C33H34F6
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.26
• IUPAC Name: 1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene
• SMILES: CCCCCc1ccc(CCc2ccc(C3=CCC(c4ccc(CC)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C33H34F6/c1-3-5-6-7-23-12-13-24(30(36)29(23)35)14-15-25-17-19-27(33(39)31(25)37)22-10-8-21(9-11-22)26-18-16-20(4-2)28(34)32(26)38/h10,12-13,16-19,21H,3-9,11,14-15H2,1-2H3
• InChIKey: IGWWUMDZHSEBQB-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene?

The IUPAC name of 1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene (CID 88856447) is 1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene.

What is the SMILES notation for 1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene?

The canonical SMILES for 1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene is CCCCCc1ccc(CCc2ccc(C3=CCC(c4ccc(CC)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene?

The InChIKey is IGWWUMDZHSEBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F6/c1-3-5-6-7-23-12-13-24(30(36)29(23)35)14-15-25-17-19-27(33(39)31(25)37)22-10-8-21(9-11-22)26-18-16-20(4-2)28(34)32(26)38/h10,12-13,16-19,21H,3-9,11,14-15H2,1-2H3.

What are the key properties of 1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene?

1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene has a molecular weight of 544.62 g/mol, XLogP of 9.95, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene is sourced from PubChem (CID 88856447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).