[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate

C21H22N2O6 — CID 4671790

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate
SMILESCc1ccccc1NC(=O)CCCC(=O)OCC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O6/c1-14-6-3-4-7-17(14)22-20(25)8-5-9-21(26)29-13-19(24)16-11-10-15(2)18(12-16)23(27)28/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,22,25)
InChIKeyGFZGFIHNXMVYGD-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.75
Rot. Bonds9

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate (PubChem CID 4671790) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate
PubChem CID4671790
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate
SMILESCc1ccccc1NC(=O)CCCC(=O)OCC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O6/c1-14-6-3-4-7-17(14)22-20(25)8-5-9-21(26)29-13-19(24)16-11-10-15(2)18(12-16)23(27)28/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,22,25)
InChIKeyGFZGFIHNXMVYGD-UHFFFAOYSA-N
XLogP3.75
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate
CID 2902130
[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] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644714
[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-(2,3-dimethylanilino)benzoate
CID 7752579
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4796064
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852929
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate (CID 4671790) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate is Cc1ccccc1NC(=O)CCCC(=O)OCC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate?
The InChIKey is GFZGFIHNXMVYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-14-6-3-4-7-17(14)22-20(25)8-5-9-21(26)29-13-19(24)16-11-10-15(2)18(12-16)23(27)28/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,22,25).
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate has a molecular weight of 398.42 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate is sourced from PubChem (CID 4671790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).