(2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate

C48H39NO11 — CID 71440078

IUPAC(2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate
SMILESO=C(OCC(=NOCc1ccccc1)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C48H39NO11/c50-44(35-21-9-2-10-22-35)55-32-40(49-57-31-34-19-7-1-8-20-34)42(59-47(53)38-27-15-5-16-28-38)43(60-48(54)39-29-17-6-18-30-39)41(58-46(52)37-25-13-4-14-26-37)33-56-45(51)36-23-11-3-12-24-36/h1-30,41-43H,31-33H2
InChIKeyBCQSSVICCNLYDX-UHFFFAOYSA-N
MW805.84 g/mol
LogP7.95
Rot. Bonds18

About (2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate

(2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate (PubChem CID 71440078) has the molecular formula C48H39NO11 and a molecular weight of 805.84 g/mol. Its IUPAC name is (2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate.

Molecular Properties

Compound Name(2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate
PubChem CID71440078
Molecular FormulaC48H39NO11
Molecular Weight805.84 g/mol
Exact Mass805.25
IUPAC Name(2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate
SMILESO=C(OCC(=NOCc1ccccc1)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C48H39NO11/c50-44(35-21-9-2-10-22-35)55-32-40(49-57-31-34-19-7-1-8-20-34)42(59-47(53)38-27-15-5-16-28-38)43(60-48(54)39-29-17-6-18-30-39)41(58-46(52)37-25-13-4-14-26-37)33-56-45(51)36-23-11-3-12-24-36/h1-30,41-43H,31-33H2
InChIKeyBCQSSVICCNLYDX-UHFFFAOYSA-N
XLogP7.95
TPSA153.09 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.84
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate
CID 131883942
[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
CID 10417492
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575
[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate
CID 54433659
[(2R,3S)-3-benzoyloxy-3-phenyl-2-phenylmethoxypropyl] benzoate
CID 14638453
[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
CID 5084613
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
benzyl benzoate
CID 2345
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[(2R,3R,4R,5R)-6-aminooxy-3,4,5-tribenzoyloxy-1-hydroxyhexan-2-yl] benzoate
CID 90294860

Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate?
The IUPAC name of (2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate (CID 71440078) is (2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate.
What is the SMILES notation for (2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate?
The canonical SMILES for (2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate is O=C(OCC(=NOCc1ccccc1)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate?
The InChIKey is BCQSSVICCNLYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39NO11/c50-44(35-21-9-2-10-22-35)55-32-40(49-57-31-34-19-7-1-8-20-34)42(59-47(53)38-27-15-5-16-28-38)43(60-48(54)39-29-17-6-18-30-39)41(58-46(52)37-25-13-4-14-26-37)33-56-45(51)36-23-11-3-12-24-36/h1-30,41-43H,31-33H2.
What are the key properties of (2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate?
(2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate has a molecular weight of 805.84 g/mol, XLogP of 7.95, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,6-tetrabenzoyloxy-5-phenylmethoxyiminohexyl) benzoate is sourced from PubChem (CID 71440078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).