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

C29H26F6O — CID 88856330

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

1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 88856330) has the molecular formula C29H26F6O and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 88856330
• Molecular Formula: C29H26F6O
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.19
• IUPAC Name: 1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
• SMILES: CCOc1ccc(-c2ccc(C3=CCC(CCc4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C29H26F6O/c1-3-36-23-15-14-22(28(34)29(23)35)21-13-12-20(26(32)27(21)33)18-9-5-17(6-10-18)7-11-19-8-4-16(2)24(30)25(19)31/h4,8-9,12-15,17H,3,5-7,10-11H2,1-2H3
• InChIKey: ZRTVBRXOQHSCKE-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene (CID 88856330) is 1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene.

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

The canonical SMILES for 1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene is CCOc1ccc(-c2ccc(C3=CCC(CCc4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

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

The InChIKey is ZRTVBRXOQHSCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6O/c1-3-36-23-15-14-22(28(34)29(23)35)21-13-12-20(26(32)27(21)33)18-9-5-17(6-10-18)7-11-19-8-4-16(2)24(30)25(19)31/h4,8-9,12-15,17H,3,5-7,10-11H2,1-2H3.

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

1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 504.51 g/mol, XLogP of 8.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexen-1-yl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 88856330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).