2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C36H48F2O2 — CID 67967474

About 2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967474) has the molecular formula C36H48F2O2 and a molecular weight of 550.77 g/mol. Its IUPAC name is 2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967474
• Molecular Formula: C36H48F2O2
• Molecular Weight: 550.77 g/mol
• Exact Mass: 550.36
• IUPAC Name: 2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCc1ccc(C2CCC3CC(/C=C/C4CCC(COc5ccc(OCC)c(F)c5F)CC4)CCC3C2)cc1
• InChI: InChI=1S/C36H48F2O2/c1-3-5-25-12-15-29(16-13-25)31-19-18-30-22-27(14-17-32(30)23-31)9-6-26-7-10-28(11-8-26)24-40-34-21-20-33(39-4-2)35(37)36(34)38/h6,9,12-13,15-16,20-21,26-28,30-32H,3-5,7-8,10-11,14,17-19,22-24H2,1-2H3/b9-6+
• InChIKey: CVNADAFHQJMGNJ-RMKNXTFCSA-N
• XLogP: 10.06
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.77
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967474) is 2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCc1ccc(C2CCC3CC(/C=C/C4CCC(COc5ccc(OCC)c(F)c5F)CC4)CCC3C2)cc1.

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

The InChIKey is CVNADAFHQJMGNJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C36H48F2O2/c1-3-5-25-12-15-29(16-13-25)31-19-18-30-22-27(14-17-32(30)23-31)9-6-26-7-10-28(11-8-26)24-40-34-21-20-33(39-4-2)35(37)36(34)38/h6,9,12-13,15-16,20-21,26-28,30-32H,3-5,7-8,10-11,14,17-19,22-24H2,1-2H3/b9-6+.

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

2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 550.77 g/mol, XLogP of 10.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethenyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).