6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate

C36H40N2O6 — CID 88666838

IUPAC6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate
SMILESO=C(OCCCCCCOC(=O)c1ccc(CN(O)Cc2ccccc2)cc1)c1ccc(CN(O)Cc2ccccc2)cc1
InChIInChI=1S/C36H40N2O6/c39-35(33-19-15-31(16-20-33)27-37(41)25-29-11-5-3-6-12-29)43-23-9-1-2-10-24-44-36(40)34-21-17-32(18-22-34)28-38(42)26-30-13-7-4-8-14-30/h3-8,11-22,41-42H,1-2,9-10,23-28H2
InChIKeyJYTJXXLPBJTFQT-UHFFFAOYSA-N
MW596.72 g/mol
LogP7.04
Rot. Bonds17

About 6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate

6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate (PubChem CID 88666838) has the molecular formula C36H40N2O6 and a molecular weight of 596.72 g/mol. Its IUPAC name is 6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate.

Molecular Properties

Compound Name6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate
PubChem CID88666838
Molecular FormulaC36H40N2O6
Molecular Weight596.72 g/mol
Exact Mass596.29
IUPAC Name6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate
SMILESO=C(OCCCCCCOC(=O)c1ccc(CN(O)Cc2ccccc2)cc1)c1ccc(CN(O)Cc2ccccc2)cc1
InChIInChI=1S/C36H40N2O6/c39-35(33-19-15-31(16-20-33)27-37(41)25-29-11-5-3-6-12-29)43-23-9-1-2-10-24-44-36(40)34-21-17-32(18-22-34)28-38(42)26-30-13-7-4-8-14-30/h3-8,11-22,41-42H,1-2,9-10,23-28H2
InChIKeyJYTJXXLPBJTFQT-UHFFFAOYSA-N
XLogP7.04
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

12-chlorododecyl benzoate
CID 89400525
6-[4-(chloromethyl)benzoyl]oxyhexyl 4-(chloromethyl)benzoate
CID 102078601
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
hexyl benzoate
CID 23235
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
3-phenylpropyl 4-chlorobenzoate
CID 576426

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate?
The IUPAC name of 6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate (CID 88666838) is 6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate.
What is the SMILES notation for 6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate?
The canonical SMILES for 6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate is O=C(OCCCCCCOC(=O)c1ccc(CN(O)Cc2ccccc2)cc1)c1ccc(CN(O)Cc2ccccc2)cc1.
What is the InChIKey of 6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate?
The InChIKey is JYTJXXLPBJTFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O6/c39-35(33-19-15-31(16-20-33)27-37(41)25-29-11-5-3-6-12-29)43-23-9-1-2-10-24-44-36(40)34-21-17-32(18-22-34)28-38(42)26-30-13-7-4-8-14-30/h3-8,11-22,41-42H,1-2,9-10,23-28H2.
What are the key properties of 6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate?
6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate has a molecular weight of 596.72 g/mol, XLogP of 7.04, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate is sourced from PubChem (CID 88666838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).