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

C28H36F2O2 — CID 67967228

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

2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967228) has the molecular formula C28H36F2O2 and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967228
• Molecular Formula: C28H36F2O2
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.27
• IUPAC Name: 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCc1ccc(C2CCC3CC(COc4ccc(OCC)c(F)c4F)CCC3C2)cc1
• InChI: InChI=1S/C28H36F2O2/c1-3-5-19-6-9-21(10-7-19)23-13-12-22-16-20(8-11-24(22)17-23)18-32-26-15-14-25(31-4-2)27(29)28(26)30/h6-7,9-10,14-15,20,22-24H,3-5,8,11-13,16-18H2,1-2H3
• InChIKey: JAJNAJYWIASVML-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967228) is 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCc1ccc(C2CCC3CC(COc4ccc(OCC)c(F)c4F)CCC3C2)cc1.

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

The InChIKey is JAJNAJYWIASVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2O2/c1-3-5-19-6-9-21(10-7-19)23-13-12-22-16-20(8-11-24(22)17-23)18-32-26-15-14-25(31-4-2)27(29)28(26)30/h6-7,9-10,14-15,20,22-24H,3-5,8,11-13,16-18H2,1-2H3.

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

2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 442.59 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).