[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate

C25H22N2O7 — CID 126188613

IUPAC[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccccc1NC(=O)CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H22N2O7/c1-33-21-10-6-5-9-20(21)26-22(28)15-16-23(29)34-25(24(30)17-7-3-2-4-8-17)18-11-13-19(14-12-18)27(31)32/h2-14,25H,15-16H2,1H3,(H,26,28)/t25-/m0/s1
InChIKeyKWFWVBHRWJCHIK-VWLOTQADSA-N
MW462.46 g/mol
LogP4.49
Rot. Bonds10

About [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate (PubChem CID 126188613) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate
PubChem CID126188613
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccccc1NC(=O)CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H22N2O7/c1-33-21-10-6-5-9-20(21)26-22(28)15-16-23(29)34-25(24(30)17-7-3-2-4-8-17)18-11-13-19(14-12-18)27(31)32/h2-14,25H,15-16H2,1H3,(H,26,28)/t25-/m0/s1
InChIKeyKWFWVBHRWJCHIK-VWLOTQADSA-N
XLogP4.49
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
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

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate
CID 126183364
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(3-chloro-4-methylanilino)-4-oxobutanoate
CID 126182659
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40604182
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate
CID 7182360
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-phenylacetyl)amino]acetate
CID 3549856
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 4661441
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 41313455
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-anilino-4-oxobutanoate
CID 126184580
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 41313327

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate?
The IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate (CID 126188613) is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate is COc1ccccc1NC(=O)CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate?
The InChIKey is KWFWVBHRWJCHIK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-33-21-10-6-5-9-20(21)26-22(28)15-16-23(29)34-25(24(30)17-7-3-2-4-8-17)18-11-13-19(14-12-18)27(31)32/h2-14,25H,15-16H2,1H3,(H,26,28)/t25-/m0/s1.
What are the key properties of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate?
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate has a molecular weight of 462.46 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 126188613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).