2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H28F2O — CID 139869426

About 2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869426) has the molecular formula C27H28F2O and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139869426
• Molecular Formula: C27H28F2O
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.21
• IUPAC Name: 2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CC1CCC2CC(c3ccc(C#Cc4ccc(OC(F)F)cc4)cc3)CCC2C1
• InChI: InChI=1S/C27H28F2O/c1-2-19-5-12-25-18-24(14-13-23(25)17-19)22-10-6-20(7-11-22)3-4-21-8-15-26(16-9-21)30-27(28)29/h2,6-11,15-16,19,23-25,27H,1,5,12-14,17-18H2
• InChIKey: OGYAVKFMYQIISB-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	7.17
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-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869426) is 2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CC1CCC2CC(c3ccc(C#Cc4ccc(OC(F)F)cc4)cc3)CCC2C1.

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

The InChIKey is OGYAVKFMYQIISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2O/c1-2-19-5-12-25-18-24(14-13-23(25)17-19)22-10-6-20(7-11-22)3-4-21-8-15-26(16-9-21)30-27(28)29/h2,6-11,15-16,19,23-25,27H,1,5,12-14,17-18H2.

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

2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 406.52 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).