[4-[[acetyl-[(3,5-dimethylphenyl)methyl]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

C52H63NO11 — CID 73064304

About [4-[[acetyl-[(3,5-dimethylphenyl)methyl]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-[[acetyl-[(3,5-dimethylphenyl)methyl]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 73064304) has the molecular formula C52H63NO11 and a molecular weight of 878.07 g/mol. Its IUPAC name is [4-[[acetyl-[(3,5-dimethylphenyl)methyl]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-[[acetyl-[(3,5-dimethylphenyl)methyl]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: 73064304
• Molecular Formula: C52H63NO11
• Molecular Weight: 878.07 g/mol
• Exact Mass: 877.44
• IUPAC Name: [4-[[acetyl-[(3,5-dimethylphenyl)methyl]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: CC(=O)N(Cc1ccc(COC(=O)c2cc(C)cc(C)c2)cc1)Cc1cc(C)cc(C)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C28H31NO3.C24H32O8/c1-19-10-20(2)13-26(12-19)17-29(23(5)30)16-24-6-8-25(9-7-24)18-32-28(31)27-14-21(3)11-22(4)15-27;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/h6-15H,16-18H2,1-5H3;1-8H,9-20H2
• InChIKey: BGQPOHZRSKOVIH-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 120.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.07
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[[acetyl-[(3,5-dimethylphenyl)methyl]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-[[acetyl-[(3,5-dimethylphenyl)methyl]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 73064304) is [4-[[acetyl-[(3,5-dimethylphenyl)methyl]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-[[acetyl-[(3,5-dimethylphenyl)methyl]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-[[acetyl-[(3,5-dimethylphenyl)methyl]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 CC(=O)N(Cc1ccc(COC(=O)c2cc(C)cc(C)c2)cc1)Cc1cc(C)cc(C)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of [4-[[acetyl-[(3,5-dimethylphenyl)methyl]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 BGQPOHZRSKOVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3.C24H32O8/c1-19-10-20(2)13-26(12-19)17-29(23(5)30)16-24-6-8-25(9-7-24)18-32-28(31)27-14-21(3)11-22(4)15-27;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/h6-15H,16-18H2,1-5H3;1-8H,9-20H2.

What are the key properties of [4-[[acetyl-[(3,5-dimethylphenyl)methyl]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-[[acetyl-[(3,5-dimethylphenyl)methyl]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 878.07 g/mol, XLogP of 8.81, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[acetyl-[(3,5-dimethylphenyl)methyl]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 73064304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).