[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate

C25H21N3O3 — CID 70693342

IUPAC[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate
SMILESO=C(CCC(=O)c1ccccc1)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1
InChIInChI=1S/C25H21N3O3/c29-24(20-7-2-1-3-8-20)12-13-25(30)31-27-23(17-28-15-14-26-18-28)22-11-10-19-6-4-5-9-21(19)16-22/h1-11,14-16,18H,12-13,17H2/b27-23+
InChIKeyLTZIWNFDUXZOOT-SLEBQGDGSA-N
MW411.46 g/mol
LogP4.65
Rot. Bonds8

About [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate

[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate (PubChem CID 70693342) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate
PubChem CID70693342
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate
SMILESO=C(CCC(=O)c1ccccc1)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1
InChIInChI=1S/C25H21N3O3/c29-24(20-7-2-1-3-8-20)12-13-25(30)31-27-23(17-28-15-14-26-18-28)22-11-10-19-6-4-5-9-21(19)16-22/h1-11,14-16,18H,12-13,17H2/b27-23+
InChIKeyLTZIWNFDUXZOOT-SLEBQGDGSA-N
XLogP4.65
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 3-bromobenzoate
CID 70687049
(E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid
CID 71608179
[(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride
CID 71535794
3-imidazol-1-yl-1-naphthalen-2-ylpropan-1-one
CID 3058924
5-[(E)-(2-imidazol-1-yl-1-pyridin-3-ylethylidene)amino]oxypentanoic acid
CID 15191808
ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate
CID 148545907
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylethanone
CID 18518429
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate
CID 134130064
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] (E)-3-phenylprop-2-enoate
CID 134130863
1-(2-phenyl-2-sulfonylethyl)imidazole
CID 21402211
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate?
The IUPAC name of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate (CID 70693342) is [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate.
What is the SMILES notation for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate?
The canonical SMILES for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate is O=C(CCC(=O)c1ccccc1)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1.
What is the InChIKey of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate?
The InChIKey is LTZIWNFDUXZOOT-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H21N3O3/c29-24(20-7-2-1-3-8-20)12-13-25(30)31-27-23(17-28-15-14-26-18-28)22-11-10-19-6-4-5-9-21(19)16-22/h1-11,14-16,18H,12-13,17H2/b27-23+.
What are the key properties of [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate?
[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate has a molecular weight of 411.46 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 70693342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).