2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H27F5O2 — CID 139870176

About 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870176) has the molecular formula C27H27F5O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139870176
• Molecular Formula: C27H27F5O2
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.19
• IUPAC Name: 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCOC1CCC2CC(c3cc(F)c(C#Cc4ccc(OC(F)F)c(F)c4)c(F)c3)CCC2C1
• InChI: InChI=1S/C27H27F5O2/c1-2-33-21-8-7-17-12-18(5-6-19(17)13-21)20-14-23(28)22(24(29)15-20)9-3-16-4-10-26(25(30)11-16)34-27(31)32/h4,10-11,14-15,17-19,21,27H,2,5-8,12-13H2,1H3
• InChIKey: VMQIJPLAYHWYLG-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870176) is 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCOC1CCC2CC(c3cc(F)c(C#Cc4ccc(OC(F)F)c(F)c4)c(F)c3)CCC2C1.

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

The InChIKey is VMQIJPLAYHWYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5O2/c1-2-33-21-8-7-17-12-18(5-6-19(17)13-21)20-14-23(28)22(24(29)15-20)9-3-16-4-10-26(25(30)11-16)34-27(31)32/h4,10-11,14-15,17-19,21,27H,2,5-8,12-13H2,1H3.

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

2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 478.50 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-3,5-difluorophenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).