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

C36H56F2O2 — CID 67967423

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

2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967423) has the molecular formula C36H56F2O2 and a molecular weight of 558.84 g/mol. Its IUPAC name is 2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967423
• Molecular Formula: C36H56F2O2
• Molecular Weight: 558.84 g/mol
• Exact Mass: 558.42
• IUPAC Name: 2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCOc1ccc(OCC2CCC(C3CCC4CC(C5CCC(CCC)CC5)CCC4C3)CC2)c(F)c1F
• InChI: InChI=1S/C36H56F2O2/c1-3-5-21-39-33-19-20-34(36(38)35(33)37)40-24-26-9-13-28(14-10-26)30-16-18-31-22-29(15-17-32(31)23-30)27-11-7-25(6-4-2)8-12-27/h19-20,25-32H,3-18,21-24H2,1-2H3
• InChIKey: CQLRIPXAYPMHOC-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.84
LogP ≤ 5	10.77
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-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967423) is 2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-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-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCOc1ccc(OCC2CCC(C3CCC4CC(C5CCC(CCC)CC5)CCC4C3)CC2)c(F)c1F.

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

The InChIKey is CQLRIPXAYPMHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56F2O2/c1-3-5-21-39-33-19-20-34(36(38)35(33)37)40-24-26-9-13-28(14-10-26)30-16-18-31-22-29(15-17-32(31)23-30)27-11-7-25(6-4-2)8-12-27/h19-20,25-32H,3-18,21-24H2,1-2H3.

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

2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 558.84 g/mol, XLogP of 10.77, 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-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).