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

C31H39F3O — CID 123495077

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

1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene (PubChem CID 123495077) has the molecular formula C31H39F3O and a molecular weight of 484.65 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene
• PubChem CID: 123495077
• Molecular Formula: C31H39F3O
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.30
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene
• SMILES: CCOc1ccc(CCC2CCC(c3ccc(C4CCC(C=CCF)CC4)cc3)CC2)c(F)c1F
• InChI: InChI=1S/C31H39F3O/c1-2-35-29-20-19-28(30(33)31(29)34)14-9-23-7-12-25(13-8-23)27-17-15-26(16-18-27)24-10-5-22(6-11-24)4-3-21-32/h3-4,15-20,22-25H,2,5-14,21H2,1H3
• InChIKey: AFBFTUMRXWGVKA-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene (CID 123495077) is 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene.

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

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene is CCOc1ccc(CCC2CCC(c3ccc(C4CCC(C=CCF)CC4)cc3)CC2)c(F)c1F.

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

The InChIKey is AFBFTUMRXWGVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3O/c1-2-35-29-20-19-28(30(33)31(29)34)14-9-23-7-12-25(13-8-23)27-17-15-26(16-18-27)24-10-5-22(6-11-24)4-3-21-32/h3-4,15-20,22-25H,2,5-14,21H2,1H3.

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

1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene has a molecular weight of 484.65 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 123495077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).