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

C27H32F2O — CID 139868955

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

2-but-3-enyl-6-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868955) has the molecular formula C27H32F2O and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-but-3-enyl-6-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-but-3-enyl-6-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868955
• Molecular Formula: C27H32F2O
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.24
• IUPAC Name: 2-but-3-enyl-6-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3ccc(-c4ccc(OC)cc4)c(F)c3F)CCC2C1
• InChI: InChI=1S/C27H32F2O/c1-3-4-5-18-6-7-21-17-22(9-8-20(21)16-18)25-15-14-24(26(28)27(25)29)19-10-12-23(30-2)13-11-19/h3,10-15,18,20-22H,1,4-9,16-17H2,2H3
• InChIKey: LBPFSWWUZZBUHB-UHFFFAOYSA-N
• XLogP: 7.91
• 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	410.55
LogP ≤ 5	7.91
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-but-3-enyl-6-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-but-3-enyl-6-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868955) is 2-but-3-enyl-6-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-but-3-enyl-6-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3ccc(-c4ccc(OC)cc4)c(F)c3F)CCC2C1.

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

The InChIKey is LBPFSWWUZZBUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2O/c1-3-4-5-18-6-7-21-17-22(9-8-20(21)16-18)25-15-14-24(26(28)27(25)29)19-10-12-23(30-2)13-11-19/h3,10-15,18,20-22H,1,4-9,16-17H2,2H3.

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

2-but-3-enyl-6-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 410.55 g/mol, XLogP of 7.91, 6 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-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).