1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate

C53H74F6N2O7 — CID 145268436

About 1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate

1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 145268436) has the molecular formula C53H74F6N2O7 and a molecular weight of 965.17 g/mol. Its IUPAC name is 1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
• PubChem CID: 145268436
• Molecular Formula: C53H74F6N2O7
• Molecular Weight: 965.17 g/mol
• Exact Mass: 964.54
• IUPAC Name: 1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
• SMILES: CCC(C)CC1(C)C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(c3cc(C=O)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)(C(F)(F)F)C(F)(F)F)c2)C1(C)C
• InChI: InChI=1S/C53H74F6N2O7/c1-16-31(2)23-50(15)44(3,4)24-38(47(50,9)10)28-66-42(64)34-19-35(43(65)68-30-40-26-46(7,8)61-49(40,13)14)22-37(21-34)51(52(54,55)56,53(57,58)59)36-18-32(27-62)17-33(20-36)41(63)67-29-39-25-45(5,6)60-48(39,11)12/h17-22,27,31,38-40,60-61H,16,23-26,28-30H2,1-15H3
• InChIKey: AUMAOMSNZAWSQK-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.17
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?

The IUPAC name of 1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate (CID 145268436) is 1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for 1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for 1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate is CCC(C)CC1(C)C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(c3cc(C=O)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)(C(F)(F)F)C(F)(F)F)c2)C1(C)C.

What is the InChIKey of 1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?

The InChIKey is AUMAOMSNZAWSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H74F6N2O7/c1-16-31(2)23-50(15)44(3,4)24-38(47(50,9)10)28-66-42(64)34-19-35(43(65)68-30-40-26-46(7,8)61-49(40,13)14)22-37(21-34)51(52(54,55)56,53(57,58)59)36-18-32(27-62)17-33(20-36)41(63)67-29-39-25-45(5,6)60-48(39,11)12/h17-22,27,31,38-40,60-61H,16,23-26,28-30H2,1-15H3.

What are the key properties of 1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?

1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 965.17 g/mol, XLogP of 12.23, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[2,2,3,4,4-pentamethyl-3-(2-methylbutyl)cyclopentyl]methyl] 3-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-formyl-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 145268436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).