3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

C27H34F2O — CID 22385232

About 3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene

3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 22385232) has the molecular formula C27H34F2O and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

• Compound Name: 3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• PubChem CID: 22385232
• Molecular Formula: C27H34F2O
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.26
• IUPAC Name: 3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• SMILES: C/C=C/COc1cc2ccc(C3CCC4CC(CCC)CCC4C3)cc2c(F)c1F
• InChI: InChI=1S/C27H34F2O/c1-3-5-13-30-25-17-23-12-11-22(16-24(23)26(28)27(25)29)21-10-9-19-14-18(6-4-2)7-8-20(19)15-21/h3,5,11-12,16-21H,4,6-10,13-15H2,1-2H3/b5-3+
• InChIKey: PWGAYXOPVAUNNE-HWKANZROSA-N
• XLogP: 8.17
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The IUPAC name of 3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 22385232) is 3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

What is the SMILES notation for 3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The canonical SMILES for 3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is C/C=C/COc1cc2ccc(C3CCC4CC(CCC)CCC4C3)cc2c(F)c1F.

What is the InChIKey of 3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The InChIKey is PWGAYXOPVAUNNE-HWKANZROSA-N. The full InChI is InChI=1S/C27H34F2O/c1-3-5-13-30-25-17-23-12-11-22(16-24(23)26(28)27(25)29)21-10-9-19-14-18(6-4-2)7-8-20(19)15-21/h3,5,11-12,16-21H,4,6-10,13-15H2,1-2H3/b5-3+.

What are the key properties of 3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 412.56 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-but-2-enoxy]-1,2-difluoro-7-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 22385232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).