[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate

C44H46F12O6 — CID 101460953

About [4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate

[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate (PubChem CID 101460953) has the molecular formula C44H46F12O6 and a molecular weight of 898.82 g/mol. Its IUPAC name is [4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate.

Molecular Properties

• Compound Name: [4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
• PubChem CID: 101460953
• Molecular Formula: C44H46F12O6
• Molecular Weight: 898.82 g/mol
• Exact Mass: 898.31
• IUPAC Name: [4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
• SMILES: CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3ccc(O[C@@H](C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C44H46F12O6/c1-3-4-5-6-7-8-9-10-11-12-28-59-34-21-17-32(18-22-34)14-13-31-15-19-33(20-16-31)38(58)62-36-25-23-35(24-26-36)61-30(2)37(57)60-29-27-40(47,48)42(51,52)44(55,56)43(53,54)41(49,50)39(45)46/h15-26,30,39H,3-12,27-29H2,1-2H3/t30-/m0/s1
• InChIKey: CPOAMSJSFDXZHS-PMERELPUSA-N
• XLogP: 12.75
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.82
LogP ≤ 5	12.75
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?

The IUPAC name of [4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate (CID 101460953) is [4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate.

What is the SMILES notation for [4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?

The canonical SMILES for [4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate is CCCCCCCCCCCCOc1ccc(C#Cc2ccc(C(=O)Oc3ccc(O[C@@H](C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc3)cc2)cc1.

What is the InChIKey of [4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?

The InChIKey is CPOAMSJSFDXZHS-PMERELPUSA-N. The full InChI is InChI=1S/C44H46F12O6/c1-3-4-5-6-7-8-9-10-11-12-28-59-34-21-17-32(18-22-34)14-13-31-15-19-33(20-16-31)38(58)62-36-25-23-35(24-26-36)61-30(2)37(57)60-29-27-40(47,48)42(51,52)44(55,56)43(53,54)41(49,50)39(45)46/h15-26,30,39H,3-12,27-29H2,1-2H3/t30-/m0/s1.

What are the key properties of [4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?

[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate has a molecular weight of 898.82 g/mol, XLogP of 12.75, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 101460953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).