[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate

C22H17N3O2 — CID 70689141

IUPAC[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate
SMILESO=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C22H17N3O2/c26-22(18-7-2-1-3-8-18)27-24-21(15-25-13-12-23-16-25)20-11-10-17-6-4-5-9-19(17)14-20/h1-14,16H,15H2/b24-21+
InChIKeyVJCQPBWECQCMOC-DARPEHSRSA-N
MW355.40 g/mol
LogP4.30
Rot. Bonds5

About [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate

[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate (PubChem CID 70689141) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate.

Molecular Properties

Compound Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate
PubChem CID70689141
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate
SMILESO=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C22H17N3O2/c26-22(18-7-2-1-3-8-18)27-24-21(15-25-13-12-23-16-25)20-11-10-17-6-4-5-9-19(17)14-20/h1-14,16H,15H2/b24-21+
InChIKeyVJCQPBWECQCMOC-DARPEHSRSA-N
XLogP4.30
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate?
The IUPAC name of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate (CID 70689141) is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate.
What is the SMILES notation for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate?
The canonical SMILES for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate is O=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate?
The InChIKey is VJCQPBWECQCMOC-DARPEHSRSA-N. The full InChI is InChI=1S/C22H17N3O2/c26-22(18-7-2-1-3-8-18)27-24-21(15-25-13-12-23-16-25)20-11-10-17-6-4-5-9-19(17)14-20/h1-14,16H,15H2/b24-21+.
What are the key properties of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate?
[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate has a molecular weight of 355.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] benzoate is sourced from PubChem (CID 70689141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).