5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane

C31H20F6O — CID 138468510

About 5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane

5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane (PubChem CID 138468510) has the molecular formula C31H20F6O and a molecular weight of 522.49 g/mol. Its IUPAC name is 5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane.

Molecular Properties

• Compound Name: 5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane
• PubChem CID: 138468510
• Molecular Formula: C31H20F6O
• Molecular Weight: 522.49 g/mol
• Exact Mass: 522.14
• IUPAC Name: 5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane
• SMILES: CC1CCC(c2ccc3cc(C#Cc4cc(F)c5c(F)c(C#CC(F)(F)F)c(F)cc5c4)ccc3c2)OC1
• InChI: InChI=1S/C31H20F6O/c1-18-2-9-28(38-17-18)23-8-7-21-12-19(5-6-22(21)15-23)3-4-20-13-24-16-26(32)25(10-11-31(35,36)37)30(34)29(24)27(33)14-20/h5-8,12-16,18,28H,2,9,17H2,1H3
• InChIKey: GHHOXBRSFCFJLJ-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.49
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane?

The IUPAC name of 5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane (CID 138468510) is 5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane.

What is the SMILES notation for 5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane?

The canonical SMILES for 5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane is CC1CCC(c2ccc3cc(C#Cc4cc(F)c5c(F)c(C#CC(F)(F)F)c(F)cc5c4)ccc3c2)OC1.

What is the InChIKey of 5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane?

The InChIKey is GHHOXBRSFCFJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F6O/c1-18-2-9-28(38-17-18)23-8-7-21-12-19(5-6-22(21)15-23)3-4-20-13-24-16-26(32)25(10-11-31(35,36)37)30(34)29(24)27(33)14-20/h5-8,12-16,18,28H,2,9,17H2,1H3.

What are the key properties of 5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane?

5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane has a molecular weight of 522.49 g/mol, XLogP of 8.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[6-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethynyl]naphthalen-2-yl]oxane is sourced from PubChem (CID 138468510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).