[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride

C28H22ClN3O2 — CID 70682816

IUPAC[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride
SMILESCl.O=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H21N3O2.ClH/c32-28(24-13-10-23(11-14-24)21-6-2-1-3-7-21)33-30-27(19-31-17-16-29-20-31)26-15-12-22-8-4-5-9-25(22)18-26;/h1-18,20H,19H2;1H/b30-27+;
InChIKeyKNHANTXJLWTJJN-CXTQECRMSA-N
MW467.96 g/mol
LogP6.39
Rot. Bonds6

About [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride

[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride (PubChem CID 70682816) has the molecular formula C28H22ClN3O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride.

Molecular Properties

Compound Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride
PubChem CID70682816
Molecular FormulaC28H22ClN3O2
Molecular Weight467.96 g/mol
Exact Mass467.14
IUPAC Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride
SMILESCl.O=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H21N3O2.ClH/c32-28(24-13-10-23(11-14-24)21-6-2-1-3-7-21)33-30-27(19-31-17-16-29-20-31)26-15-12-22-8-4-5-9-25(22)18-26;/h1-18,20H,19H2;1H/b30-27+;
InChIKeyKNHANTXJLWTJJN-CXTQECRMSA-N
XLogP6.39
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 56.39
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] 4-phenylbenzoate;hydrochloride?
The IUPAC name of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride (CID 70682816) is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride.
What is the SMILES notation for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride?
The canonical SMILES for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride is Cl.O=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride?
The InChIKey is KNHANTXJLWTJJN-CXTQECRMSA-N. The full InChI is InChI=1S/C28H21N3O2.ClH/c32-28(24-13-10-23(11-14-24)21-6-2-1-3-7-21)33-30-27(19-31-17-16-29-20-31)26-15-12-22-8-4-5-9-25(22)18-26;/h1-18,20H,19H2;1H/b30-27+;.
What are the key properties of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride?
[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-phenylbenzoate;hydrochloride has a molecular weight of 467.96 g/mol, XLogP of 6.39, 6 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] 4-phenylbenzoate;hydrochloride is sourced from PubChem (CID 70682816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).