[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate

C39H34F6O8 — CID 58586923

About [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate

[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate (PubChem CID 58586923) has the molecular formula C39H34F6O8 and a molecular weight of 744.68 g/mol. Its IUPAC name is [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate.

Molecular Properties

• Compound Name: [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
• PubChem CID: 58586923
• Molecular Formula: C39H34F6O8
• Molecular Weight: 744.68 g/mol
• Exact Mass: 744.22
• IUPAC Name: [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
• SMILES: Cc1cc(C(=O)Oc2ccc3c(c2)Cc2cc(OC(=O)c4ccc(OC(F)(F)C(F)C(F)(F)F)cc4)ccc2-3)ccc1OCCCOCC1(C)COC1
• InChI: InChI=1S/C39H34F6O8/c1-23-16-25(6-13-33(23)50-15-3-14-48-20-37(2)21-49-22-37)35(47)52-30-10-12-32-27(19-30)17-26-18-29(9-11-31(26)32)51-34(46)24-4-7-28(8-5-24)53-39(44,45)36(40)38(41,42)43/h4-13,16,18-19,36H,3,14-15,17,20-22H2,1-2H3
• InChIKey: VQDRESZNWQKXLE-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.68
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate?

The IUPAC name of [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate (CID 58586923) is [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate.

What is the SMILES notation for [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate?

The canonical SMILES for [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate is Cc1cc(C(=O)Oc2ccc3c(c2)Cc2cc(OC(=O)c4ccc(OC(F)(F)C(F)C(F)(F)F)cc4)ccc2-3)ccc1OCCCOCC1(C)COC1.

What is the InChIKey of [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate?

The InChIKey is VQDRESZNWQKXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F6O8/c1-23-16-25(6-13-33(23)50-15-3-14-48-20-37(2)21-49-22-37)35(47)52-30-10-12-32-27(19-30)17-26-18-29(9-11-31(26)32)51-34(46)24-4-7-28(8-5-24)53-39(44,45)36(40)38(41,42)43/h4-13,16,18-19,36H,3,14-15,17,20-22H2,1-2H3.

What are the key properties of [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate?

[7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate has a molecular weight of 744.68 g/mol, XLogP of 8.70, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-(1,1,2,3,3,3-hexafluoropropoxy)benzoyl]oxy-9H-fluoren-2-yl] 3-methyl-4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate is sourced from PubChem (CID 58586923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).