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

C36H50F2O2 — CID 67967536

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

2-[4-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967536) has the molecular formula C36H50F2O2 and a molecular weight of 552.79 g/mol. Its IUPAC name is 2-[4-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967536
• Molecular Formula: C36H50F2O2
• Molecular Weight: 552.79 g/mol
• Exact Mass: 552.38
• IUPAC Name: 2-[4-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCC1CCC2CC(c3ccc(CCC4CCC(COc5ccc(OCC)c(F)c5F)CC4)cc3)CCC2C1
• InChI: InChI=1S/C36H50F2O2/c1-3-5-27-14-17-32-23-31(19-18-30(32)22-27)29-15-12-26(13-16-29)7-6-25-8-10-28(11-9-25)24-40-34-21-20-33(39-4-2)35(37)36(34)38/h12-13,15-16,20-21,25,27-28,30-32H,3-11,14,17-19,22-24H2,1-2H3
• InChIKey: YPHNOZDFIUKWKM-UHFFFAOYSA-N
• XLogP: 10.28
• 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	552.79
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967536) is 2-[4-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CCC2CC(c3ccc(CCC4CCC(COc5ccc(OCC)c(F)c5F)CC4)cc3)CCC2C1.

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

The InChIKey is YPHNOZDFIUKWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F2O2/c1-3-5-27-14-17-32-23-31(19-18-30(32)22-27)29-15-12-26(13-16-29)7-6-25-8-10-28(11-9-25)24-40-34-21-20-33(39-4-2)35(37)36(34)38/h12-13,15-16,20-21,25,27-28,30-32H,3-11,14,17-19,22-24H2,1-2H3.

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

2-[4-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 552.79 g/mol, XLogP of 10.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).