1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene

C30H35F5O2 — CID 123582107

About 1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene

1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 123582107) has the molecular formula C30H35F5O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 123582107
• Molecular Formula: C30H35F5O2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: 1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene
• SMILES: CCOc1ccc(-c2ccc(OCC3CCC(C4CCC(C=CCF)CC4)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C30H35F5O2/c1-2-36-25-15-13-23(27(32)29(25)34)24-14-16-26(30(35)28(24)33)37-18-20-7-11-22(12-8-20)21-9-5-19(6-10-21)4-3-17-31/h3-4,13-16,19-22H,2,5-12,17-18H2,1H3
• InChIKey: GKRLNQPJZXDCNG-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 123582107) is 1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene.

What is the SMILES notation for 1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene?

The canonical SMILES for 1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene is CCOc1ccc(-c2ccc(OCC3CCC(C4CCC(C=CCF)CC4)CC3)c(F)c2F)c(F)c1F.

What is the InChIKey of 1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene?

The InChIKey is GKRLNQPJZXDCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F5O2/c1-2-36-25-15-13-23(27(32)29(25)34)24-14-16-26(30(35)28(24)33)37-18-20-7-11-22(12-8-20)21-9-5-19(6-10-21)4-3-17-31/h3-4,13-16,19-22H,2,5-12,17-18H2,1H3.

What are the key properties of 1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene?

1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 522.60 g/mol, XLogP of 8.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 123582107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).