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

C20H26ClFO — CID 139866077

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

2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139866077) has the molecular formula C20H26ClFO and a molecular weight of 336.88 g/mol. Its IUPAC name is 2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139866077
• Molecular Formula: C20H26ClFO
• Molecular Weight: 336.88 g/mol
• Exact Mass: 336.17
• IUPAC Name: 2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/COC1CCC2CC(c3ccc(Cl)c(F)c3)CCC2C1
• InChI: InChI=1S/C20H26ClFO/c1-2-3-10-23-18-8-6-15-11-14(4-5-16(15)12-18)17-7-9-19(21)20(22)13-17/h2-3,7,9,13-16,18H,4-6,8,10-12H2,1H3/b3-2+
• InChIKey: PUQWCJJYIVZAHS-NSCUHMNNSA-N
• XLogP: 6.12
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.88
LogP ≤ 5	6.12
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-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139866077) is 2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/COC1CCC2CC(c3ccc(Cl)c(F)c3)CCC2C1.

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

The InChIKey is PUQWCJJYIVZAHS-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H26ClFO/c1-2-3-10-23-18-8-6-15-11-14(4-5-16(15)12-18)17-7-9-19(21)20(22)13-17/h2-3,7,9,13-16,18H,4-6,8,10-12H2,1H3/b3-2+.

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

2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 336.88 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139866077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).