[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate

C20H19ClN2O6 — CID 7750973

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCc1cc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H19ClN2O6/c1-12-9-16(17(23(27)28)10-13(12)2)22-19(25)11-29-20(26)8-7-18(24)14-3-5-15(21)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,25)
InChIKeyAOFZVRKWTONNPS-UHFFFAOYSA-N
MW418.83 g/mol
LogP4.01
Rot. Bonds8

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 7750973) has the molecular formula C20H19ClN2O6 and a molecular weight of 418.83 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID7750973
Molecular FormulaC20H19ClN2O6
Molecular Weight418.83 g/mol
Exact Mass418.09
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCc1cc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H19ClN2O6/c1-12-9-16(17(23(27)28)10-13(12)2)22-19(25)11-29-20(26)8-7-18(24)14-3-5-15(21)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,25)
InChIKeyAOFZVRKWTONNPS-UHFFFAOYSA-N
XLogP4.01
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 54.01
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-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 4969587
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326953
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750926
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 4315208
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
2-(4-chloro-2-methylphenoxy)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8709034
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35588083
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906593
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842445

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 7750973) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate is Cc1cc(NC(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is AOFZVRKWTONNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O6/c1-12-9-16(17(23(27)28)10-13(12)2)22-19(25)11-29-20(26)8-7-18(24)14-3-5-15(21)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,25).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 418.83 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 7750973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).