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

C36H42F4O2 — CID 67967584

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

2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[2-(4-propylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967584) has the molecular formula C36H42F4O2 and a molecular weight of 582.72 g/mol. Its IUPAC name is 2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[2-(4-propylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[2-(4-propylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967584
• Molecular Formula: C36H42F4O2
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.31
• IUPAC Name: 2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[2-(4-propylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCc1ccc(CCC2CCC3CC(COc4ccc(-c5ccc(OCC)c(F)c5F)c(F)c4F)CCC3C2)cc1
• InChI: InChI=1S/C36H42F4O2/c1-3-5-23-6-8-24(9-7-23)10-11-25-12-14-28-21-26(13-15-27(28)20-25)22-42-32-19-17-30(34(38)36(32)40)29-16-18-31(41-4-2)35(39)33(29)37/h6-9,16-19,25-28H,3-5,10-15,20-22H2,1-2H3
• InChIKey: CXHLCYRQZIZSPG-UHFFFAOYSA-N
• XLogP: 10.11
• 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	582.72
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[2-(4-propylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967584) is 2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[2-(4-propylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[2-(4-propylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCc1ccc(CCC2CCC3CC(COc4ccc(-c5ccc(OCC)c(F)c5F)c(F)c4F)CCC3C2)cc1.

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

The InChIKey is CXHLCYRQZIZSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F4O2/c1-3-5-23-6-8-24(9-7-23)10-11-25-12-14-28-21-26(13-15-27(28)20-25)22-42-32-19-17-30(34(38)36(32)40)29-16-18-31(41-4-2)35(39)33(29)37/h6-9,16-19,25-28H,3-5,10-15,20-22H2,1-2H3.

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

2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[2-(4-propylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 582.72 g/mol, XLogP of 10.11, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[2-(4-propylphenyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).