[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate

C25H24N2O6 — CID 46795182

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C25H24N2O6/c1-17-8-14-21(22(16-17)27(30)31)26-25(29)24(19-6-4-3-5-7-19)33-23(28)15-11-18-9-12-20(32-2)13-10-18/h3-10,12-14,16,24H,11,15H2,1-2H3,(H,26,29)
InChIKeyUIKIXYLVXHBYJG-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.77
Rot. Bonds9

About [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate (PubChem CID 46795182) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate
PubChem CID46795182
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C25H24N2O6/c1-17-8-14-21(22(16-17)27(30)31)26-25(29)24(19-6-4-3-5-7-19)33-23(28)15-11-18-9-12-20(32-2)13-10-18/h3-10,12-14,16,24H,11,15H2,1-2H3,(H,26,29)
InChIKeyUIKIXYLVXHBYJG-UHFFFAOYSA-N
XLogP4.77
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.77
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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Launch Full Analysis

Related Compounds

[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 43024209
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55496759
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2,4-dichlorophenyl)acetate
CID 5008262
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602746
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
CID 9172228
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 42963206
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate
CID 4841464

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate (CID 46795182) is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OC(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)cc1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is UIKIXYLVXHBYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-17-8-14-21(22(16-17)27(30)31)26-25(29)24(19-6-4-3-5-7-19)33-23(28)15-11-18-9-12-20(32-2)13-10-18/h3-10,12-14,16,24H,11,15H2,1-2H3,(H,26,29).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate?
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 448.48 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 46795182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).