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

C27H32F2O — CID 139869244

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

2-but-3-enyl-6-[3,5-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869244) has the molecular formula C27H32F2O and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-but-3-enyl-6-[3,5-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-[3,5-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139869244
• Molecular Formula: C27H32F2O
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.24
• IUPAC Name: 2-but-3-enyl-6-[3,5-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CCC2CC(c3cc(F)c(-c4ccc(OC)cc4)c(F)c3)CCC2C1
• InChI: InChI=1S/C27H32F2O/c1-3-4-5-18-6-7-21-15-22(9-8-20(21)14-18)23-16-25(28)27(26(29)17-23)19-10-12-24(30-2)13-11-19/h3,10-13,16-18,20-22H,1,4-9,14-15H2,2H3
• InChIKey: PNLYHCDOXUZEIA-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-[3,5-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-[3,5-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869244) is 2-but-3-enyl-6-[3,5-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-[3,5-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-[3,5-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC2CC(c3cc(F)c(-c4ccc(OC)cc4)c(F)c3)CCC2C1.

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

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

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

2-but-3-enyl-6-[3,5-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-[3,5-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).