[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate

C25H21ClN2O6 — CID 126183364

IUPAC[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate
SMILESCc1ccc(Cl)cc1NC(=O)CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21ClN2O6/c1-16-7-10-19(26)15-21(16)27-22(29)13-14-23(30)34-25(24(31)17-5-3-2-4-6-17)18-8-11-20(12-9-18)28(32)33/h2-12,15,25H,13-14H2,1H3,(H,27,29)/t25-/m1/s1
InChIKeyAGBILVLXSHOBIR-RUZDIDTESA-N
MW480.90 g/mol
LogP5.44
Rot. Bonds9

About [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate (PubChem CID 126183364) has the molecular formula C25H21ClN2O6 and a molecular weight of 480.90 g/mol. Its IUPAC name is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate
PubChem CID126183364
Molecular FormulaC25H21ClN2O6
Molecular Weight480.90 g/mol
Exact Mass480.11
IUPAC Name[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate
SMILESCc1ccc(Cl)cc1NC(=O)CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21ClN2O6/c1-16-7-10-19(26)15-21(16)27-22(29)13-14-23(30)34-25(24(31)17-5-3-2-4-6-17)18-8-11-20(12-9-18)28(32)33/h2-12,15,25H,13-14H2,1H3,(H,27,29)/t25-/m1/s1
InChIKeyAGBILVLXSHOBIR-RUZDIDTESA-N
XLogP5.44
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.90
LogP ≤ 55.44
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'}

Analyze [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate with MolForge

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Related Compounds

[(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] 4-(2-methoxyanilino)-4-oxobutanoate
CID 126188613
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-anilino-4-oxobutanoate
CID 126184580
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 3675096
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40604182
benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2940631
[(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
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-acetamido-4-methylbenzoate
CID 126186799
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
CID 126182621
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 4661441

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate?
The IUPAC name of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate (CID 126183364) is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate.
What is the SMILES notation for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate?
The canonical SMILES for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate is Cc1ccc(Cl)cc1NC(=O)CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate?
The InChIKey is AGBILVLXSHOBIR-RUZDIDTESA-N. The full InChI is InChI=1S/C25H21ClN2O6/c1-16-7-10-19(26)15-21(16)27-22(29)13-14-23(30)34-25(24(31)17-5-3-2-4-6-17)18-8-11-20(12-9-18)28(32)33/h2-12,15,25H,13-14H2,1H3,(H,27,29)/t25-/m1/s1.
What are the key properties of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate?
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate has a molecular weight of 480.90 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(5-chloro-2-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 126183364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).