2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C31H35FO — CID 139867275

About 2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139867275) has the molecular formula C31H35FO and a molecular weight of 442.62 g/mol. Its IUPAC name is 2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139867275
• Molecular Formula: C31H35FO
• Molecular Weight: 442.62 g/mol
• Exact Mass: 442.27
• IUPAC Name: 2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3ccc(C#Cc4ccc(OCC=C)cc4F)cc3)CCC2C1
• InChI: InChI=1S/C31H35FO/c1-3-5-6-24-10-14-29-21-28(16-15-27(29)20-24)25-11-7-23(8-12-25)9-13-26-17-18-30(22-31(26)32)33-19-4-2/h3-4,7-8,11-12,17-18,22,24,27-29H,1-2,5-6,10,14-16,19-21H2
• InChIKey: XZCRCPRNSXYGIO-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.62
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139867275) is 2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3ccc(C#Cc4ccc(OCC=C)cc4F)cc3)CCC2C1.

What is the InChIKey of 2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is XZCRCPRNSXYGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FO/c1-3-5-6-24-10-14-29-21-28(16-15-27(29)20-24)25-11-7-23(8-12-25)9-13-26-17-18-30(22-31(26)32)33-19-4-2/h3-4,7-8,11-12,17-18,22,24,27-29H,1-2,5-6,10,14-16,19-21H2.

What are the key properties of 2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 442.62 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-6-[4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139867275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).