2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C36H48F4O2 — CID 67967561

About 2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967561) has the molecular formula C36H48F4O2 and a molecular weight of 588.77 g/mol. Its IUPAC name is 2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967561
• Molecular Formula: C36H48F4O2
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.36
• IUPAC Name: 2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCOc1ccc(-c2ccc(OCC3CCC4CC(C5CCC(CCC)CC5)CCC4C3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C36H48F4O2/c1-3-5-19-41-31-17-15-29(33(37)35(31)39)30-16-18-32(36(40)34(30)38)42-22-24-9-12-28-21-27(14-13-26(28)20-24)25-10-7-23(6-4-2)8-11-25/h15-18,23-28H,3-14,19-22H2,1-2H3
• InChIKey: IVYXJJZEVVYWRC-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967561) is 2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCOc1ccc(-c2ccc(OCC3CCC4CC(C5CCC(CCC)CC5)CCC4C3)c(F)c2F)c(F)c1F.

What is the InChIKey of 2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is IVYXJJZEVVYWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F4O2/c1-3-5-19-41-31-17-15-29(33(37)35(31)39)30-16-18-32(36(40)34(30)38)42-22-24-9-12-28-21-27(14-13-26(28)20-24)25-10-7-23(6-4-2)8-11-25/h15-18,23-28H,3-14,19-22H2,1-2H3.

What are the key properties of 2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 588.77 g/mol, XLogP of 10.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).