methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate

C21H18N4O4 — CID 10000455

IUPACmethyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate
SMILESCOC(=O)C(C#N)C(c1ccccc1)C(C#N)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C21H18N4O4/c1-29-21(28)17(13-23)18(14-8-4-2-5-9-14)16(12-22)20(27)25-24-19(26)15-10-6-3-7-11-15/h2-11,16-18H,1H3,(H,24,26)(H,25,27)
InChIKeyGMJKLFHKCZGKBM-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.68
Rot. Bonds6

About methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate

methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate (PubChem CID 10000455) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate.

Molecular Properties

Compound Namemethyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate
PubChem CID10000455
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Namemethyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate
SMILESCOC(=O)C(C#N)C(c1ccccc1)C(C#N)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C21H18N4O4/c1-29-21(28)17(13-23)18(14-8-4-2-5-9-14)16(12-22)20(27)25-24-19(26)15-10-6-3-7-11-15/h2-11,16-18H,1H3,(H,24,26)(H,25,27)
InChIKeyGMJKLFHKCZGKBM-UHFFFAOYSA-N
XLogP1.68
TPSA132.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
N'-(2-amino-3-methylbutanoyl)benzohydrazide
CID 82116600
2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile
CID 15649907
N-(1-cyano-2-methoxyethyl)benzamide
CID 70426540
3-methoxy-N'-[(2S)-2-methoxy-2-phenylacetyl]benzohydrazide
CID 40541391
methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate
CID 122365191
N'-(1,2,2-tricyanoethenyl)benzohydrazide
CID 569500
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
CID 8936003
N-methylbenzamide
CID 11954
dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate
CID 101233879
4-tert-butyl-N'-(2,2-diphenylacetyl)benzohydrazide
CID 3260570
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 8950416

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate?
The IUPAC name of methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate (CID 10000455) is methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate.
What is the SMILES notation for methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate?
The canonical SMILES for methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate is COC(=O)C(C#N)C(c1ccccc1)C(C#N)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate?
The InChIKey is GMJKLFHKCZGKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-29-21(28)17(13-23)18(14-8-4-2-5-9-14)16(12-22)20(27)25-24-19(26)15-10-6-3-7-11-15/h2-11,16-18H,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate?
methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate has a molecular weight of 390.40 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-benzoylhydrazinyl)-2,4-dicyano-5-oxo-3-phenylpentanoate is sourced from PubChem (CID 10000455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).