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

C30H44F2O2 — CID 67967247

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

2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 67967247) has the molecular formula C30H44F2O2 and a molecular weight of 474.68 g/mol. Its IUPAC name is 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 67967247
• Molecular Formula: C30H44F2O2
• Molecular Weight: 474.68 g/mol
• Exact Mass: 474.33
• IUPAC Name: 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCC1CCC(/C=C/C2CCC3CC(COc4ccc(OCC)c(F)c4F)CCC3C2)CC1
• InChI: InChI=1S/C30H44F2O2/c1-3-5-21-6-8-22(9-7-21)10-11-23-12-14-26-19-24(13-15-25(26)18-23)20-34-28-17-16-27(33-4-2)29(31)30(28)32/h10-11,16-17,21-26H,3-9,12-15,18-20H2,1-2H3/b11-10+
• InChIKey: SBFYWKIRIBANGF-ZHACJKMWSA-N
• XLogP: 8.74
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.68
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 67967247) is 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-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-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

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

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

The InChIKey is SBFYWKIRIBANGF-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H44F2O2/c1-3-5-21-6-8-22(9-7-21)10-11-23-12-14-26-19-24(13-15-25(26)18-23)20-34-28-17-16-27(33-4-2)29(31)30(28)32/h10-11,16-17,21-26H,3-9,12-15,18-20H2,1-2H3/b11-10+.

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

2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 474.68 g/mol, XLogP of 8.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 67967247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).