[2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate

C39H34F18O6 — CID 101167982

About [2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate

[2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate (PubChem CID 101167982) has the molecular formula C39H34F18O6 and a molecular weight of 940.66 g/mol. Its IUPAC name is [2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate.

Molecular Properties

• Compound Name: [2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate
• PubChem CID: 101167982
• Molecular Formula: C39H34F18O6
• Molecular Weight: 940.66 g/mol
• Exact Mass: 940.21
• IUPAC Name: [2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate
• SMILES: Cc1c(OC(=O)c2ccc(OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cccc1OC(=O)c1ccc(OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C39H34F18O6/c1-23-28(62-30(58)24-11-15-26(16-12-24)60-21-6-2-4-19-32(40,41)34(44,45)36(48,49)38(52,53)54)9-8-10-29(23)63-31(59)25-13-17-27(18-14-25)61-22-7-3-5-20-33(42,43)35(46,47)37(50,51)39(55,56)57/h8-18H,2-7,19-22H2,1H3
• InChIKey: BWOCXHUKKSVDOR-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.66
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate?

The IUPAC name of [2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate (CID 101167982) is [2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate.

What is the SMILES notation for [2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate?

The canonical SMILES for [2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate is Cc1c(OC(=O)c2ccc(OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cccc1OC(=O)c1ccc(OCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of [2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate?

The InChIKey is BWOCXHUKKSVDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F18O6/c1-23-28(62-30(58)24-11-15-26(16-12-24)60-21-6-2-4-19-32(40,41)34(44,45)36(48,49)38(52,53)54)9-8-10-29(23)63-31(59)25-13-17-27(18-14-25)61-22-7-3-5-20-33(42,43)35(46,47)37(50,51)39(55,56)57/h8-18H,2-7,19-22H2,1H3.

What are the key properties of [2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate?

[2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate has a molecular weight of 940.66 g/mol, XLogP of 13.25, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate is sourced from PubChem (CID 101167982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).