[(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate

C21H16N2O2 — CID 89150925

IUPAC[(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate
SMILES[H]/N=C(C(=N\OC(=O)c1ccccc1)/c1ccccc1)\c1ccccc1
InChIInChI=1S/C21H16N2O2/c22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23-25-21(24)18-14-8-3-9-15-18/h1-15,22H/b22-19+,23-20-
InChIKeyKQFCCQOLMGEGOX-JMALZQNKSA-N
MW328.37 g/mol
LogP4.32
Rot. Bonds5

About [(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate

[(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate (PubChem CID 89150925) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is [(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate.

Molecular Properties

Compound Name[(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate
PubChem CID89150925
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name[(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate
SMILES[H]/N=C(C(=N\OC(=O)c1ccccc1)/c1ccccc1)\c1ccccc1
InChIInChI=1S/C21H16N2O2/c22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23-25-21(24)18-14-8-3-9-15-18/h1-15,22H/b22-19+,23-20-
InChIKeyKQFCCQOLMGEGOX-JMALZQNKSA-N
XLogP4.32
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate?
The IUPAC name of [(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate (CID 89150925) is [(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate.
What is the SMILES notation for [(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate?
The canonical SMILES for [(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate is [H]/N=C(C(=N\OC(=O)c1ccccc1)/c1ccccc1)\c1ccccc1.
What is the InChIKey of [(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate?
The InChIKey is KQFCCQOLMGEGOX-JMALZQNKSA-N. The full InChI is InChI=1S/C21H16N2O2/c22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23-25-21(24)18-14-8-3-9-15-18/h1-15,22H/b22-19+,23-20-.
What are the key properties of [(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate?
[(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate has a molecular weight of 328.37 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-imino-1,2-diphenylethylidene)amino] benzoate is sourced from PubChem (CID 89150925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).