1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene

C29H28F6O — CID 88856310

About 1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene

1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene (PubChem CID 88856310) has the molecular formula C29H28F6O and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
• PubChem CID: 88856310
• Molecular Formula: C29H28F6O
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
• SMILES: CCCCOc1ccc(-c2ccc(C3CCC(c4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C29H28F6O/c1-3-4-15-36-23-14-13-22(28(34)29(23)35)21-12-11-20(26(32)27(21)33)18-8-6-17(7-9-18)19-10-5-16(2)24(30)25(19)31/h5,10-14,17-18H,3-4,6-9,15H2,1-2H3
• InChIKey: NDWTWTDFGBYBGF-UHFFFAOYSA-N
• XLogP: 9.12
• 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	506.53
LogP ≤ 5	9.12
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-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene?

The IUPAC name of 1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene (CID 88856310) is 1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene.

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

The canonical SMILES for 1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene is CCCCOc1ccc(-c2ccc(C3CCC(c4ccc(C)c(F)c4F)CC3)c(F)c2F)c(F)c1F.

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

The InChIKey is NDWTWTDFGBYBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6O/c1-3-4-15-36-23-14-13-22(28(34)29(23)35)21-12-11-20(26(32)27(21)33)18-8-6-17(7-9-18)19-10-5-16(2)24(30)25(19)31/h5,10-14,17-18H,3-4,6-9,15H2,1-2H3.

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

1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene has a molecular weight of 506.53 g/mol, XLogP of 9.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene is sourced from PubChem (CID 88856310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).