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

C32H32F6O — CID 88856397

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

1-[[4-(2,3-difluoro-4-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene (PubChem CID 88856397) has the molecular formula C32H32F6O and a molecular weight of 546.60 g/mol. Its IUPAC name is 1-[[4-(2,3-difluoro-4-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[[4-(2,3-difluoro-4-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene
• PubChem CID: 88856397
• Molecular Formula: C32H32F6O
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: 1-[[4-(2,3-difluoro-4-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene
• SMILES: CCCCCc1ccc(C2=CCC(OCc3ccc(-c4ccc(CC)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C32H32F6O/c1-3-5-6-7-21-11-15-24(30(36)28(21)34)20-8-13-23(14-9-20)39-18-22-12-17-26(32(38)29(22)35)25-16-10-19(4-2)27(33)31(25)37/h8,10-12,15-17,23H,3-7,9,13-14,18H2,1-2H3
• InChIKey: OQTBCEWBHYYKTI-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[4-(2,3-difluoro-4-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene (CID 88856397) is 1-[[4-(2,3-difluoro-4-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene.

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

The canonical SMILES for 1-[[4-(2,3-difluoro-4-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene is CCCCCc1ccc(C2=CCC(OCc3ccc(-c4ccc(CC)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

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

The InChIKey is OQTBCEWBHYYKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F6O/c1-3-5-6-7-21-11-15-24(30(36)28(21)34)20-8-13-23(14-9-20)39-18-22-12-17-26(32(38)29(22)35)25-16-10-19(4-2)27(33)31(25)37/h8,10-12,15-17,23H,3-7,9,13-14,18H2,1-2H3.

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

1-[[4-(2,3-difluoro-4-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene has a molecular weight of 546.60 g/mol, XLogP of 9.64, 10 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-pentylphenyl)cyclohex-3-en-1-yl]oxymethyl]-4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorobenzene is sourced from PubChem (CID 88856397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).