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

C35H34F6O — CID 58453700

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

1-butoxy-4-[4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]cyclohexen-1-yl]-2,3-difluorobenzene (PubChem CID 58453700) has the molecular formula C35H34F6O and a molecular weight of 584.64 g/mol. Its IUPAC name is 1-butoxy-4-[4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]cyclohexen-1-yl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-butoxy-4-[4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]cyclohexen-1-yl]-2,3-difluorobenzene
• PubChem CID: 58453700
• Molecular Formula: C35H34F6O
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.25
• IUPAC Name: 1-butoxy-4-[4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]cyclohexen-1-yl]-2,3-difluorobenzene
• SMILES: CCCCOc1ccc(C2=CCC(c3ccc(C4=CCC(c5ccc(C)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C35H34F6O/c1-3-4-19-42-29-18-17-28(34(40)35(29)41)24-12-10-23(11-13-24)27-16-15-26(32(38)33(27)39)22-8-6-21(7-9-22)25-14-5-20(2)30(36)31(25)37/h5,8,12,14-18,21,23H,3-4,6-7,9-11,13,19H2,1-2H3
• InChIKey: PIULMOCMPQEENA-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	10.71
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-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]cyclohexen-1-yl]-2,3-difluorobenzene?

The IUPAC name of 1-butoxy-4-[4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]cyclohexen-1-yl]-2,3-difluorobenzene (CID 58453700) is 1-butoxy-4-[4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]cyclohexen-1-yl]-2,3-difluorobenzene.

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

The canonical SMILES for 1-butoxy-4-[4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]cyclohexen-1-yl]-2,3-difluorobenzene is CCCCOc1ccc(C2=CCC(c3ccc(C4=CCC(c5ccc(C)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F.

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

The InChIKey is PIULMOCMPQEENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6O/c1-3-4-19-42-29-18-17-28(34(40)35(29)41)24-12-10-23(11-13-24)27-16-15-26(32(38)33(27)39)22-8-6-21(7-9-22)25-14-5-20(2)30(36)31(25)37/h5,8,12,14-18,21,23H,3-4,6-7,9-11,13,19H2,1-2H3.

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

1-butoxy-4-[4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]cyclohexen-1-yl]-2,3-difluorobenzene has a molecular weight of 584.64 g/mol, XLogP of 10.71, 8 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-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]cyclohexen-1-yl]-2,3-difluorobenzene is sourced from PubChem (CID 58453700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).