3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide

C26H20N2O5 — CID 163161398

IUPAC3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide
SMILESO=C(Oc1cccc(N[NH+]([O-])c2cccc(OC(=O)c3ccccc3)c2)c1)c1ccccc1
InChIInChI=1S/C26H20N2O5/c29-25(19-9-3-1-4-10-19)32-23-15-7-13-21(17-23)27-28(31)22-14-8-16-24(18-22)33-26(30)20-11-5-2-6-12-20/h1-18,27-28H
InChIKeyRDMQLYXDGBVJHX-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.17
Rot. Bonds7

About 3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide

3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide (PubChem CID 163161398) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide.

Molecular Properties

Compound Name3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide
PubChem CID163161398
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide
SMILESO=C(Oc1cccc(N[NH+]([O-])c2cccc(OC(=O)c3ccccc3)c2)c1)c1ccccc1
InChIInChI=1S/C26H20N2O5/c29-25(19-9-3-1-4-10-19)32-23-15-7-13-21(17-23)27-28(31)22-14-8-16-24(18-22)33-26(30)20-11-5-2-6-12-20/h1-18,27-28H
InChIKeyRDMQLYXDGBVJHX-UHFFFAOYSA-N
XLogP4.17
TPSA92.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
(3-ethenylphenyl) benzoate
CID 18762156
3-benzoyloxybenzenesulfonic acid
CID 14014369
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
(4-phenoxycarbonylphenyl)-diphenylazanium
CID 163826760
[4-(4-anilinoanilino)phenyl] benzoate
CID 19763264
(3-isocyanatophenyl) benzoate
CID 88772893
(3-acetamidophenyl) 3-fluorobenzoate
CID 8007869
[3-(phenoxycarbonylamino)phenyl] 4-(4-hydroxyphenyl)benzoate
CID 54522633
[3-[(4-fluorobenzoyl)amino]phenyl] 4-fluorobenzoate
CID 3409068
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
(2,6-dimethylpyridin-1-ium-4-yl) benzoate chloride
CID 44889572

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide?
The IUPAC name of 3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide (CID 163161398) is 3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide.
What is the SMILES notation for 3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide?
The canonical SMILES for 3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide is O=C(Oc1cccc(N[NH+]([O-])c2cccc(OC(=O)c3ccccc3)c2)c1)c1ccccc1.
What is the InChIKey of 3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide?
The InChIKey is RDMQLYXDGBVJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c29-25(19-9-3-1-4-10-19)32-23-15-7-13-21(17-23)27-28(31)22-14-8-16-24(18-22)33-26(30)20-11-5-2-6-12-20/h1-18,27-28H.
What are the key properties of 3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide?
3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide has a molecular weight of 440.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-N-(3-benzoyloxyanilino)benzeneamine oxide is sourced from PubChem (CID 163161398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).