[(3,5-dimethylbenzoyl)oxymethylamino]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

C44H55NO12 — CID 123402698

IUPAC[(3,5-dimethylbenzoyl)oxymethylamino]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
SMILESCc1cc(C)cc(C(=O)OCNCOC(=O)c2cc(C)cc(C)c2)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C20H23NO4/c1-2-6-22-21(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;1-13-5-14(2)8-17(7-13)19(22)24-11-21-12-25-20(23)18-9-15(3)6-16(4)10-18/h1-8H,9-20H2;5-10,21H,11-12H2,1-4H3
InChIKeyGIAKGYCUVDKLPU-UHFFFAOYSA-N
MW789.92 g/mol
LogP6.42
Rot. Bonds6

About [(3,5-dimethylbenzoyl)oxymethylamino]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

[(3,5-dimethylbenzoyl)oxymethylamino]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 123402698) has the molecular formula C44H55NO12 and a molecular weight of 789.92 g/mol. Its IUPAC name is [(3,5-dimethylbenzoyl)oxymethylamino]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[(3,5-dimethylbenzoyl)oxymethylamino]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 CID123402698
Molecular FormulaC44H55NO12
Molecular Weight789.92 g/mol
Exact Mass789.37
IUPAC Name[(3,5-dimethylbenzoyl)oxymethylamino]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
SMILESCc1cc(C)cc(C(=O)OCNCOC(=O)c2cc(C)cc(C)c2)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C20H23NO4/c1-2-6-22-21(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;1-13-5-14(2)8-17(7-13)19(22)24-11-21-12-25-20(23)18-9-15(3)6-16(4)10-18/h1-8H,9-20H2;5-10,21H,11-12H2,1-4H3
InChIKeyGIAKGYCUVDKLPU-UHFFFAOYSA-N
XLogP6.42
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.92
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 160882225
2-[2-(3,5-Dimethylbenzoyl)oxyethylamino]ethyl 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;trifluoromethanesulfonate
CID 160916779
2-[(3-Methylbenzoyl)oxy]phenyl 3-methylbenzoate
CID 849156
[4-[(3,5-Dimethylbenzoyl)oxymethyl]phenyl]methyl-(2,2-dimethylpropyl)azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
CID 25150648
[4-[(3,5-Dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate;hydrate
CID 139089961
Bis[2-(3,5-dimethylbenzoyl)oxyethyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate
CID 11263158
2-[2-(3,5-Dimethylbenzoyl)oxyethylamino]ethyl 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;trifluoromethanesulfonic acid
CID 24769227
5-[5-(3,5-Dimethylbenzoyl)oxypentylamino]pentyl 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;2,2,2-trifluoroacetic acid
CID 45275465
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CID 46194404
3-[6-[2,3-Bis(phenylmethoxy)phenyl]hexyloxy]benzoic acid methyl ester
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[2-[2-(2-Methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 4-[4-[[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]methyl]benzoyl]benzoate
CID 57701256
[2-[2-(2-Methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]carbonylphenyl]benzoate
CID 57701269

Frequently Asked Questions

What is the IUPAC name of [(3,5-dimethylbenzoyl)oxymethylamino]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 [(3,5-dimethylbenzoyl)oxymethylamino]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 123402698) is [(3,5-dimethylbenzoyl)oxymethylamino]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 [(3,5-dimethylbenzoyl)oxymethylamino]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 [(3,5-dimethylbenzoyl)oxymethylamino]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 Cc1cc(C)cc(C(=O)OCNCOC(=O)c2cc(C)cc(C)c2)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of [(3,5-dimethylbenzoyl)oxymethylamino]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 GIAKGYCUVDKLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8.C20H23NO4/c1-2-6-22-21(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;1-13-5-14(2)8-17(7-13)19(22)24-11-21-12-25-20(23)18-9-15(3)6-16(4)10-18/h1-8H,9-20H2;5-10,21H,11-12H2,1-4H3.
What are the key properties of [(3,5-dimethylbenzoyl)oxymethylamino]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?
[(3,5-dimethylbenzoyl)oxymethylamino]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 789.92 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dimethylbenzoyl)oxymethylamino]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 123402698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).