[4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

C57H68F3NO14 — CID 25150556

About [4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

[4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (PubChem CID 25150556) has the molecular formula C57H68F3NO14 and a molecular weight of 1048.16 g/mol. Its IUPAC name is [4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

Molecular Properties

• Compound Name: [4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
• PubChem CID: 25150556
• Molecular Formula: C57H68F3NO14
• Molecular Weight: 1048.16 g/mol
• Exact Mass: 1047.46
• IUPAC Name: [4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
• SMILES: COC(=O)c1ccc(COCC(C)(C)CN(Cc2ccc(COC(=O)c3cc(C)cc(C)c3)cc2)C(=O)C(F)(F)F)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C33H36F3NO6.C24H32O8/c1-22-14-23(2)16-28(15-22)30(39)43-19-26-8-6-24(7-9-26)17-37(31(40)33(34,35)36)20-32(3,4)21-42-18-25-10-12-27(13-11-25)29(38)41-5;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h6-16H,17-21H2,1-5H3;1-8H,9-20H2
• InChIKey: FACWCHXBJMNVPY-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 155.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.16
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

The IUPAC name of [4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (CID 25150556) is [4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

What is the SMILES notation for [4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

The canonical SMILES for [4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is COC(=O)c1ccc(COCC(C)(C)CN(Cc2ccc(COC(=O)c3cc(C)cc(C)c3)cc2)C(=O)C(F)(F)F)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of [4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

The InChIKey is FACWCHXBJMNVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3NO6.C24H32O8/c1-22-14-23(2)16-28(15-22)30(39)43-19-26-8-6-24(7-9-26)17-37(31(40)33(34,35)36)20-32(3,4)21-42-18-25-10-12-27(13-11-25)29(38)41-5;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h6-16H,17-21H2,1-5H3;1-8H,9-20H2.

What are the key properties of [4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?

[4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene has a molecular weight of 1048.16 g/mol, XLogP of 9.56, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-[(4-methoxycarbonylphenyl)methoxy]-2,2-dimethylpropyl]-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is sourced from PubChem (CID 25150556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).