[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate

C22H16BrN3O2 — CID 70687049

IUPAC[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate
SMILESO=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1cccc(Br)c1
InChIInChI=1S/C22H16BrN3O2/c23-20-7-3-6-19(13-20)22(27)28-25-21(14-26-11-10-24-15-26)18-9-8-16-4-1-2-5-17(16)12-18/h1-13,15H,14H2/b25-21+
InChIKeyHUGNCTJVMCNVSL-NJNXFGOHSA-N
MW434.29 g/mol
LogP5.06
Rot. Bonds5

About [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate

[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate (PubChem CID 70687049) has the molecular formula C22H16BrN3O2 and a molecular weight of 434.29 g/mol. Its IUPAC name is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate.

Molecular Properties

Compound Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate
PubChem CID70687049
Molecular FormulaC22H16BrN3O2
Molecular Weight434.29 g/mol
Exact Mass433.04
IUPAC Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate
SMILESO=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1cccc(Br)c1
InChIInChI=1S/C22H16BrN3O2/c23-20-7-3-6-19(13-20)22(27)28-25-21(14-26-11-10-24-15-26)18-9-8-16-4-1-2-5-17(16)12-18/h1-13,15H,14H2/b25-21+
InChIKeyHUGNCTJVMCNVSL-NJNXFGOHSA-N
XLogP5.06
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.06
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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Related Compounds

[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate
CID 70693342
[(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride
CID 71535794
(E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid
CID 71608179
(3-bromophenyl) 2-imidazol-1-ylacetate
CID 15284876
3-imidazol-1-yl-1-naphthalen-2-ylpropan-1-one
CID 3058924
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate
CID 134130064
[(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate
CID 7774465
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
(1-phenylethylideneamino) naphthalene-2-carboxylate
CID 76708666
(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 90533249
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride
CID 134130347
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate
CID 134130863

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate?
The IUPAC name of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate (CID 70687049) is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate.
What is the SMILES notation for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate?
The canonical SMILES for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate is O=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1cccc(Br)c1.
What is the InChIKey of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate?
The InChIKey is HUGNCTJVMCNVSL-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H16BrN3O2/c23-20-7-3-6-19(13-20)22(27)28-25-21(14-26-11-10-24-15-26)18-9-8-16-4-1-2-5-17(16)12-18/h1-13,15H,14H2/b25-21+.
What are the key properties of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate?
[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate has a molecular weight of 434.29 g/mol, XLogP of 5.06, 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] 3-bromobenzoate is sourced from PubChem (CID 70687049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).