(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid

C17H15BrN2O3 — CID 6391991

IUPAC(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
SMILESO=C(O)CC/C(=N\NC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H15BrN2O3/c18-14-8-6-13(7-9-14)17(23)20-19-15(10-11-16(21)22)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)(H,21,22)/b19-15+
InChIKeyWMXUBRCPPYNKJJ-XDJHFCHBSA-N
MW375.22 g/mol
LogP3.45
Rot. Bonds6

About (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid

(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid (PubChem CID 6391991) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
PubChem CID6391991
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
SMILESO=C(O)CC/C(=N\NC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H15BrN2O3/c18-14-8-6-13(7-9-14)17(23)20-19-15(10-11-16(21)22)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)(H,21,22)/b19-15+
InChIKeyWMXUBRCPPYNKJJ-XDJHFCHBSA-N
XLogP3.45
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(4-bromophenyl)-4-(phenylcarbamoylhydrazinylidene)butanoic acid
CID 9241838
(4Z)-4-(4-bromophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]butanoate
CID 7720791
(4Z)-4-[[5-[[(E)-(3-carboxy-1-phenylpropylidene)amino]carbamoyl]furan-2-carbonyl]hydrazinylidene]-4-phenylbutanoic acid
CID 6380098
4-(carbamoylhydrazinylidene)-4-phenylbutanoic acid
CID 131861254
4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
CID 3038095
4-bromo-N-[(E)-4-phenylbutan-2-ylideneamino]benzamide
CID 7563691
4-[(3-methyl-4-nitrobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
CID 4135118
4-bromo-N-[(Z)-1-(4-ethoxyphenyl)butylideneamino]benzamide
CID 6001763
4-amino-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6392052
(4E)-4-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]-4-phenylbutanoic acid
CID 46496056
N-[(Z)-(4-anilino-4-oxo-1-phenylbutylidene)amino]-3-bromobenzamide
CID 88848944
4-[(3-carboxy-1-phenylpropylidene)hydrazinylidene]-4-phenylbutanoic acid
CID 2834574

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid?
The IUPAC name of (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid (CID 6391991) is (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid.
What is the SMILES notation for (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid?
The canonical SMILES for (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid is O=C(O)CC/C(=N\NC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid?
The InChIKey is WMXUBRCPPYNKJJ-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c18-14-8-6-13(7-9-14)17(23)20-19-15(10-11-16(21)22)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23)(H,21,22)/b19-15+.
What are the key properties of (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid?
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid has a molecular weight of 375.22 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid is sourced from PubChem (CID 6391991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).