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

C23H34F2O2 — CID 67967195

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

2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967195) has the molecular formula C23H34F2O2 and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967195
• Molecular Formula: C23H34F2O2
• Molecular Weight: 380.52 g/mol
• Exact Mass: 380.25
• IUPAC Name: 2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCC1CCC2CC(COc3ccc(OCC)c(F)c3F)CCC2C1
• InChI: InChI=1S/C23H34F2O2/c1-3-5-6-16-7-9-19-14-17(8-10-18(19)13-16)15-27-21-12-11-20(26-4-2)22(24)23(21)25/h11-12,16-19H,3-10,13-15H2,1-2H3
• InChIKey: VBDMLMNERJCYFX-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.52
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967195) is 2-butyl-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-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CCC2CC(COc3ccc(OCC)c(F)c3F)CCC2C1.

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

The InChIKey is VBDMLMNERJCYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2O2/c1-3-5-6-16-7-9-19-14-17(8-10-18(19)13-16)15-27-21-12-11-20(26-4-2)22(24)23(21)25/h11-12,16-19H,3-10,13-15H2,1-2H3.

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

2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 380.52 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).