N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide

C22H19NO2 — CID 10042210

IUPACN-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide
SMILESO=C(C/C=[N+](\[O-])Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H19NO2/c24-22(15-16-23(25)17-18-7-3-1-4-8-18)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,16H,15,17H2/b23-16-
InChIKeyACAOIOYEISTWNB-KQWNVCNZSA-N
MW329.40 g/mol
LogP4.71
Rot. Bonds6

About N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide

N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide (PubChem CID 10042210) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide.

Molecular Properties

Compound NameN-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide
PubChem CID10042210
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC NameN-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide
SMILESO=C(C/C=[N+](\[O-])Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H19NO2/c24-22(15-16-23(25)17-18-7-3-1-4-8-18)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,16H,15,17H2/b23-16-
InChIKeyACAOIOYEISTWNB-KQWNVCNZSA-N
XLogP4.71
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide?
The IUPAC name of N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide (CID 10042210) is N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide.
What is the SMILES notation for N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide?
The canonical SMILES for N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide is O=C(C/C=[N+](\[O-])Cc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide?
The InChIKey is ACAOIOYEISTWNB-KQWNVCNZSA-N. The full InChI is InChI=1S/C22H19NO2/c24-22(15-16-23(25)17-18-7-3-1-4-8-18)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,16H,15,17H2/b23-16-.
What are the key properties of N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide?
N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide has a molecular weight of 329.40 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-oxo-3-(4-phenylphenyl)propan-1-imine oxide is sourced from PubChem (CID 10042210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).