2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate

C14H18N2O3 — CID 174291322

IUPAC2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate
SMILESCC(C)COC(=O)CC(=O)C=NNc1ccccc1
InChIInChI=1S/C14H18N2O3/c1-11(2)10-19-14(18)8-13(17)9-15-16-12-6-4-3-5-7-12/h3-7,9,11,16H,8,10H2,1-2H3
InChIKeyRZGLBMINECHBKZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.24
Rot. Bonds7

About 2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate

2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate (PubChem CID 174291322) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate.

Molecular Properties

Compound Name2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate
PubChem CID174291322
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate
SMILESCC(C)COC(=O)CC(=O)C=NNc1ccccc1
InChIInChI=1S/C14H18N2O3/c1-11(2)10-19-14(18)8-13(17)9-15-16-12-6-4-3-5-7-12/h3-7,9,11,16H,8,10H2,1-2H3
InChIKeyRZGLBMINECHBKZ-UHFFFAOYSA-N
XLogP2.24
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;ethyl (2E)-2-(phenylhydrazinylidene)acetate
CID 90967313
2-(phenylhydrazinylidene)-1-[4-[2-(phenylhydrazinylidene)acetyl]phenyl]ethanone
CID 2749285
[2,3-diacetyloxy-4,5-bis(phenylhydrazinylidene)pentyl] acetate
CID 6399146
4-[2-(2-oxopentylidene)hydrazinyl]benzoic acid
CID 69366820
2-anilino-N-[2-(2-methylpropoxy)ethyl]acetamide
CID 115738429
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
2-methylpropyl (3R)-4-amino-3-phenylbutanoate
CID 2057331
(1E,2E)-N-phenyl-2-(phenylhydrazinylidene)ethanehydrazonoyl chloride
CID 134879796
2-anilinoethyl 2-methylpropanoate
CID 20975992
2-methylpropyl 3-benzoyl-4-methylpentanoate
CID 91536280
2-methylpropyl 4-hydroxy-4-phenylbutanoate
CID 67925302
2-ethylbutyl 2-anilinoacetate
CID 114208440

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate?
The IUPAC name of 2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate (CID 174291322) is 2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate.
What is the SMILES notation for 2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate?
The canonical SMILES for 2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate is CC(C)COC(=O)CC(=O)C=NNc1ccccc1.
What is the InChIKey of 2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate?
The InChIKey is RZGLBMINECHBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-11(2)10-19-14(18)8-13(17)9-15-16-12-6-4-3-5-7-12/h3-7,9,11,16H,8,10H2,1-2H3.
What are the key properties of 2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate?
2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate has a molecular weight of 262.31 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate is sourced from PubChem (CID 174291322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).