2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane

C32H20F10O2 — CID 138468139

About 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane

2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane (PubChem CID 138468139) has the molecular formula C32H20F10O2 and a molecular weight of 626.49 g/mol. Its IUPAC name is 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane.

Molecular Properties

• Compound Name: 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane
• PubChem CID: 138468139
• Molecular Formula: C32H20F10O2
• Molecular Weight: 626.49 g/mol
• Exact Mass: 626.13
• IUPAC Name: 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane
• SMILES: CC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)c3)c(F)c2)OC1
• InChI: InChI=1S/C32H20F10O2/c1-16-2-7-28(43-15-16)17-3-5-21(24(33)11-17)19-13-26(35)29(27(36)14-19)32(41,42)44-20-4-6-22-18(10-20)12-25(34)23(30(22)37)8-9-31(38,39)40/h3-6,10-14,16,28H,2,7,15H2,1H3
• InChIKey: ZQGBKJUVCUYHAG-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.49
LogP ≤ 5	9.73
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-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane?

The IUPAC name of 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane (CID 138468139) is 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane.

What is the SMILES notation for 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane?

The canonical SMILES for 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane is CC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane?

The InChIKey is ZQGBKJUVCUYHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F10O2/c1-16-2-7-28(43-15-16)17-3-5-21(24(33)11-17)19-13-26(35)29(27(36)14-19)32(41,42)44-20-4-6-22-18(10-20)12-25(34)23(30(22)37)8-9-31(38,39)40/h3-6,10-14,16,28H,2,7,15H2,1H3.

What are the key properties of 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane?

2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane has a molecular weight of 626.49 g/mol, XLogP of 9.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane is sourced from PubChem (CID 138468139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).