4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid

C17H16N2O3 — CID 2063521

IUPAC4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2O3/c20-15(11-12-16(21)22)18-19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)(H,21,22)
InChIKeyYSYBYFDICQTHBF-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.42
Rot. Bonds6

About 4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid

4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid (PubChem CID 2063521) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid
PubChem CID2063521
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2O3/c20-15(11-12-16(21)22)18-19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)(H,21,22)
InChIKeyYSYBYFDICQTHBF-UHFFFAOYSA-N
XLogP2.42
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.42
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

N-(benzhydrylideneamino)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 9095307
N-(benzhydrylideneamino)-7-(difluoromethylidene)nonanamide
CID 86058370
N-[[phenyl(pyridin-4-yl)methylidene]amino]dodecanamide
CID 5002816
[5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate
CID 86658326
methyl N-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl]carbamate
CID 60527308
4-(carbamoylhydrazinylidene)-4-phenylbutanoic acid
CID 131861254
N-(benzhydrylideneamino)-2-(4-chlorophenyl)sulfanylacetamide
CID 2765790
N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497
4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
CID 3038095
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000
N-(benzhydrylideneamino)-2-hydroxybenzamide
CID 24574931
4-(2,2-dibenzoylhydrazinyl)-4-oxobutanoic acid
CID 154425317

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid (CID 2063521) is 4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid is O=C(O)CCC(=O)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid?
The InChIKey is YSYBYFDICQTHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-15(11-12-16(21)22)18-19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)(H,21,22).
What are the key properties of 4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid?
4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid has a molecular weight of 296.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzhydrylidenehydrazinyl)-4-oxobutanoic acid is sourced from PubChem (CID 2063521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).