2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H39FO — CID 139868639

About 2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868639) has the molecular formula C28H39FO and a molecular weight of 410.62 g/mol. Its IUPAC name is 2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868639
• Molecular Formula: C28H39FO
• Molecular Weight: 410.62 g/mol
• Exact Mass: 410.30
• IUPAC Name: 2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CC1CCC(C2CCC3CC(c4ccc(OC/C=C/C)cc4F)CCC3C2)CC1
• InChI: InChI=1S/C28H39FO/c1-3-5-16-30-26-14-15-27(28(29)19-26)25-13-12-23-17-22(10-11-24(23)18-25)21-8-6-20(4-2)7-9-21/h3-5,14-15,19-25H,2,6-13,16-18H2,1H3/b5-3+
• InChIKey: BRJLGWABZGLCJX-HWKANZROSA-N
• XLogP: 8.07
• 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	410.62
LogP ≤ 5	8.07
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 2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868639) is 2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CC1CCC(C2CCC3CC(c4ccc(OC/C=C/C)cc4F)CCC3C2)CC1.

What is the InChIKey of 2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is BRJLGWABZGLCJX-HWKANZROSA-N. The full InChI is InChI=1S/C28H39FO/c1-3-5-16-30-26-14-15-27(28(29)19-26)25-13-12-23-17-22(10-11-24(23)18-25)21-8-6-20(4-2)7-9-21/h3-5,14-15,19-25H,2,6-13,16-18H2,1H3/b5-3+.

What are the key properties of 2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 410.62 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).