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

C29H38F2O3 — CID 67967258

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

2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(4-propylphenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967258) has the molecular formula C29H38F2O3 and a molecular weight of 472.62 g/mol. Its IUPAC name is 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(4-propylphenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(4-propylphenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967258
• Molecular Formula: C29H38F2O3
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.28
• IUPAC Name: 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(4-propylphenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCc1ccc(OCC2CCC3CC(COc4ccc(OCC)c(F)c4F)CCC3C2)cc1
• InChI: InChI=1S/C29H38F2O3/c1-3-5-20-8-12-25(13-9-20)33-18-21-6-10-24-17-22(7-11-23(24)16-21)19-34-27-15-14-26(32-4-2)28(30)29(27)31/h8-9,12-15,21-24H,3-7,10-11,16-19H2,1-2H3
• InChIKey: OLYIQDNRGLRGBV-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(4-propylphenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967258) is 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(4-propylphenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(4-propylphenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCc1ccc(OCC2CCC3CC(COc4ccc(OCC)c(F)c4F)CCC3C2)cc1.

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

The InChIKey is OLYIQDNRGLRGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2O3/c1-3-5-20-8-12-25(13-9-20)33-18-21-6-10-24-17-22(7-11-23(24)16-21)19-34-27-15-14-26(32-4-2)28(30)29(27)31/h8-9,12-15,21-24H,3-7,10-11,16-19H2,1-2H3.

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

2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(4-propylphenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 472.62 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(4-propylphenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).