[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate

C20H19N3O7 — CID 19644714

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)NNC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O7/c1-13-7-8-15(11-16(13)23(28)29)17(24)12-30-19(26)10-9-18(25)21-22-20(27)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,27)
InChIKeyRKIMJZBBENGASZ-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.87
Rot. Bonds8

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate (PubChem CID 19644714) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
PubChem CID19644714
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)COC(=O)CCC(=O)NNC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O7/c1-13-7-8-15(11-16(13)23(28)29)17(24)12-30-19(26)10-9-18(25)21-22-20(27)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,27)
InChIKeyRKIMJZBBENGASZ-UHFFFAOYSA-N
XLogP1.87
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate
CID 4671790
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212505
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 2283989
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 19644735
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662268
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4796064
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645359
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753912
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753913

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate (CID 19644714) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate is Cc1ccc(C(=O)COC(=O)CCC(=O)NNC(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate?
The InChIKey is RKIMJZBBENGASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-13-7-8-15(11-16(13)23(28)29)17(24)12-30-19(26)10-9-18(25)21-22-20(27)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,27).
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate has a molecular weight of 413.39 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate is sourced from PubChem (CID 19644714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).