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

C37H58F2O2 — CID 130283220

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

2-[4-[1-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]propan-2-yl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 130283220) has the molecular formula C37H58F2O2 and a molecular weight of 572.87 g/mol. Its IUPAC name is 2-[4-[1-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]propan-2-yl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[1-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]propan-2-yl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 130283220
• Molecular Formula: C37H58F2O2
• Molecular Weight: 572.87 g/mol
• Exact Mass: 572.44
• IUPAC Name: 2-[4-[1-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]propan-2-yl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCC1CCC2CC(C3CCC(C(C)CC4CCC(COc5ccc(OCC)c(F)c5F)CC4)CC3)CCC2C1
• InChI: InChI=1S/C37H58F2O2/c1-4-6-26-11-12-33-23-32(18-17-31(33)22-26)30-15-13-29(14-16-30)25(3)21-27-7-9-28(10-8-27)24-41-35-20-19-34(40-5-2)36(38)37(35)39/h19-20,25-33H,4-18,21-24H2,1-3H3
• InChIKey: QXUVBTRKCMANIT-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.87
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]propan-2-yl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 130283220) is 2-[4-[1-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]propan-2-yl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[1-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]propan-2-yl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CCC2CC(C3CCC(C(C)CC4CCC(COc5ccc(OCC)c(F)c5F)CC4)CC3)CCC2C1.

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

The InChIKey is QXUVBTRKCMANIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58F2O2/c1-4-6-26-11-12-33-23-32(18-17-31(33)22-26)30-15-13-29(14-16-30)25(3)21-27-7-9-28(10-8-27)24-41-35-20-19-34(40-5-2)36(38)37(35)39/h19-20,25-33H,4-18,21-24H2,1-3H3.

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

2-[4-[1-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]propan-2-yl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 572.87 g/mol, XLogP of 11.01, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]propan-2-yl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 130283220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).