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

C28H33FO — CID 139870497

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

2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870497) has the molecular formula C28H33FO and a molecular weight of 404.57 g/mol. Its IUPAC name is 2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139870497
• Molecular Formula: C28H33FO
• Molecular Weight: 404.57 g/mol
• Exact Mass: 404.25
• IUPAC Name: 2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CC1CCC2CC(c3ccc(-c4ccc(OC/C=C/C)cc4)cc3F)CCC2C1
• InChI: InChI=1S/C28H33FO/c1-3-5-16-30-26-13-10-21(11-14-26)24-12-15-27(28(29)19-24)25-9-8-22-17-20(4-2)6-7-23(22)18-25/h3-5,10-15,19-20,22-23,25H,2,6-9,16-18H2,1H3/b5-3+
• InChIKey: QUEGQIDBSSXXCS-HWKANZROSA-N
• XLogP: 7.93
• 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	404.57
LogP ≤ 5	7.93
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-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870497) is 2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CC1CCC2CC(c3ccc(-c4ccc(OC/C=C/C)cc4)cc3F)CCC2C1.

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

The InChIKey is QUEGQIDBSSXXCS-HWKANZROSA-N. The full InChI is InChI=1S/C28H33FO/c1-3-5-16-30-26-13-10-21(11-14-26)24-12-15-27(28(29)19-24)25-9-8-22-17-20(4-2)6-7-23(22)18-25/h3-5,10-15,19-20,22-23,25H,2,6-9,16-18H2,1H3/b5-3+.

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

2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 404.57 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(E)-but-2-enoxy]phenyl]-2-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).