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

C29H32F2O — CID 139868887

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

2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868887) has the molecular formula C29H32F2O and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868887
• Molecular Formula: C29H32F2O
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.24
• IUPAC Name: 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3ccc(C#Cc4cc(F)c(OC)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C29H32F2O/c1-3-4-5-21-10-13-26-19-25(15-14-24(26)16-21)23-11-8-20(9-12-23)6-7-22-17-27(30)29(32-2)28(31)18-22/h3,8-9,11-12,17-18,21,24-26H,1,4-5,10,13-16,19H2,2H3
• InChIKey: RXFOASFYDTYSEC-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	7.64
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-(3,5-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868887) is 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methoxyphenyl)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-(3,5-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3ccc(C#Cc4cc(F)c(OC)c(F)c4)cc3)CCC2C1.

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

The InChIKey is RXFOASFYDTYSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2O/c1-3-4-5-21-10-13-26-19-25(15-14-24(26)16-21)23-11-8-20(9-12-23)6-7-22-17-27(30)29(32-2)28(31)18-22/h3,8-9,11-12,17-18,21,24-26H,1,4-5,10,13-16,19H2,2H3.

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

2-but-3-enyl-6-[4-[2-(3,5-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 434.57 g/mol, XLogP of 7.64, 5 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-(3,5-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).