1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene

C37H42F6O — CID 58453624

About 1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene

1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 58453624) has the molecular formula C37H42F6O and a molecular weight of 616.73 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 58453624
• Molecular Formula: C37H42F6O
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.31
• IUPAC Name: 1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
• SMILES: CCCc1ccc(C2CCC(CCC3CCC(c4ccc(-c5ccc(OCC)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C37H42F6O/c1-3-5-26-16-17-27(33(39)32(26)38)24-12-8-22(9-13-24)6-7-23-10-14-25(15-11-23)28-18-19-29(35(41)34(28)40)30-20-21-31(44-4-2)37(43)36(30)42/h16-25H,3-15H2,1-2H3
• InChIKey: JXVVFAYTSDRXPB-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene (CID 58453624) is 1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene.

What is the SMILES notation for 1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene?

The canonical SMILES for 1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene is CCCc1ccc(C2CCC(CCC3CCC(c4ccc(-c5ccc(OCC)c(F)c5F)c(F)c4F)CC3)CC2)c(F)c1F.

What is the InChIKey of 1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene?

The InChIKey is JXVVFAYTSDRXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F6O/c1-3-5-26-16-17-27(33(39)32(26)38)24-12-8-22(9-13-24)6-7-23-10-14-25(15-11-23)28-18-19-29(35(41)34(28)40)30-20-21-31(44-4-2)37(43)36(30)42/h16-25H,3-15H2,1-2H3.

What are the key properties of 1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene?

1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 616.73 g/mol, XLogP of 11.57, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 58453624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).