[4-[(2S)-1-(6-chloro-3,3,4,4,5,5,6,6-octafluorohexoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate

C42H45ClF8O6 — CID 101460952

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

[4-[(2S)-1-(6-chloro-3,3,4,4,5,5,6,6-octafluorohexoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate (PubChem CID 101460952) has the molecular formula C42H45ClF8O6 and a molecular weight of 833.25 g/mol. Its IUPAC name is [4-[(2S)-1-(6-chloro-3,3,4,4,5,5,6,6-octafluorohexoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate.

Molecular Properties

• Compound Name: [4-[(2S)-1-(6-chloro-3,3,4,4,5,5,6,6-octafluorohexoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
• PubChem CID: 101460952
• Molecular Formula: C42H45ClF8O6
• Molecular Weight: 833.25 g/mol
• Exact Mass: 832.28
• IUPAC Name: [4-[(2S)-1-(6-chloro-3,3,4,4,5,5,6,6-octafluorohexoxy)-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)Cl)cc3)cc2)cc1
• InChI: InChI=1S/C42H45ClF8O6/c1-3-4-5-6-7-8-9-10-11-12-28-54-34-21-17-32(18-22-34)14-13-31-15-19-33(20-16-31)38(53)57-36-25-23-35(24-26-36)56-30(2)37(52)55-29-27-39(44,45)40(46,47)41(48,49)42(43,50)51/h15-26,30H,3-12,27-29H2,1-2H3/t30-/m0/s1
• InChIKey: MAUYZFAYRRQIJH-PMERELPUSA-N
• XLogP: 12.04
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.25
LogP ≤ 5	12.04
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': 'alkyl_halide', '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-(6-chloro-3,3,4,4,5,5,6,6-octafluorohexoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate?

The IUPAC name of [4-[(2S)-1-(6-chloro-3,3,4,4,5,5,6,6-octafluorohexoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate (CID 101460952) is [4-[(2S)-1-(6-chloro-3,3,4,4,5,5,6,6-octafluorohexoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate.

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

The canonical SMILES for [4-[(2S)-1-(6-chloro-3,3,4,4,5,5,6,6-octafluorohexoxy)-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)Cl)cc3)cc2)cc1.

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

The InChIKey is MAUYZFAYRRQIJH-PMERELPUSA-N. The full InChI is InChI=1S/C42H45ClF8O6/c1-3-4-5-6-7-8-9-10-11-12-28-54-34-21-17-32(18-22-34)14-13-31-15-19-33(20-16-31)38(53)57-36-25-23-35(24-26-36)56-30(2)37(52)55-29-27-39(44,45)40(46,47)41(48,49)42(43,50)51/h15-26,30H,3-12,27-29H2,1-2H3/t30-/m0/s1.

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

[4-[(2S)-1-(6-chloro-3,3,4,4,5,5,6,6-octafluorohexoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate has a molecular weight of 833.25 g/mol, XLogP of 12.04, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-1-(6-chloro-3,3,4,4,5,5,6,6-octafluorohexoxy)-1-oxopropan-2-yl]oxyphenyl] 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 101460952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).