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

C30H42F4O2 — CID 67967248

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

2-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967248) has the molecular formula C30H42F4O2 and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967248
• Molecular Formula: C30H42F4O2
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.31
• IUPAC Name: 2-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCC1CCC(/C(F)=C(\F)C2CCC3CC(COc4ccc(OCC)c(F)c4F)CCC3C2)CC1
• InChI: InChI=1S/C30H42F4O2/c1-3-5-19-6-9-21(10-7-19)27(31)28(32)24-13-12-22-16-20(8-11-23(22)17-24)18-36-26-15-14-25(35-4-2)29(33)30(26)34/h14-15,19-24H,3-13,16-18H2,1-2H3/b28-27+
• InChIKey: BACPNASMINTZDO-BYYHNAKLSA-N
• XLogP: 9.33
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967248) is 2-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCC1CCC(/C(F)=C(\F)C2CCC3CC(COc4ccc(OCC)c(F)c4F)CCC3C2)CC1.

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

The InChIKey is BACPNASMINTZDO-BYYHNAKLSA-N. The full InChI is InChI=1S/C30H42F4O2/c1-3-5-19-6-9-21(10-7-19)27(31)28(32)24-13-12-22-16-20(8-11-23(22)17-24)18-36-26-15-14-25(35-4-2)29(33)30(26)34/h14-15,19-24H,3-13,16-18H2,1-2H3/b28-27+.

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

2-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 510.66 g/mol, XLogP of 9.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1,2-difluoro-2-(4-propylcyclohexyl)ethenyl]-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).