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

C27H33F3O — CID 70228369

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

7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (PubChem CID 70228369) has the molecular formula C27H33F3O and a molecular weight of 430.55 g/mol. Its IUPAC name is 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

Molecular Properties

• Compound Name: 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• PubChem CID: 70228369
• Molecular Formula: C27H33F3O
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.25
• IUPAC Name: 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
• SMILES: C/C=C/COc1ccc2cc(C3CCC4CC(CCC)CCC4C3)c(F)c(F)c2c1F
• InChI: InChI=1S/C27H33F3O/c1-3-5-13-31-23-12-11-21-16-22(25(28)27(30)24(21)26(23)29)20-10-9-18-14-17(6-4-2)7-8-19(18)15-20/h3,5,11-12,16-20H,4,6-10,13-15H2,1-2H3/b5-3+
• InChIKey: RBTCGMYZWKTJDH-HWKANZROSA-N
• XLogP: 8.31
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	8.31
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 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene?

The IUPAC name of 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene (CID 70228369) is 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene.

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

The canonical SMILES for 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is C/C=C/COc1ccc2cc(C3CCC4CC(CCC)CCC4C3)c(F)c(F)c2c1F.

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

The InChIKey is RBTCGMYZWKTJDH-HWKANZROSA-N. The full InChI is InChI=1S/C27H33F3O/c1-3-5-13-31-23-12-11-21-16-22(25(28)27(30)24(21)26(23)29)20-10-9-18-14-17(6-4-2)7-8-19(18)15-20/h3,5,11-12,16-20H,4,6-10,13-15H2,1-2H3/b5-3+.

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

7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene has a molecular weight of 430.55 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-but-2-enoxy]-1,2,8-trifluoro-3-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene is sourced from PubChem (CID 70228369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).