[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate

C23H19ClN2O5 — CID 41236822

IUPAC[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c1
InChIInChI=1S/C23H19ClN2O5/c1-14-8-9-15(2)20(12-14)25-22(27)21(16-6-4-3-5-7-16)31-23(28)18-11-10-17(26(29)30)13-19(18)24/h3-13,21H,1-2H3,(H,25,27)/t21-/m1/s1
InChIKeyDXYOWZGLXDKYLT-OAQYLSRUSA-N
MW438.87 g/mol
LogP5.40
Rot. Bonds6

About [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate (PubChem CID 41236822) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate
PubChem CID41236822
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c1
InChIInChI=1S/C23H19ClN2O5/c1-14-8-9-15(2)20(12-14)25-22(27)21(16-6-4-3-5-7-16)31-23(28)18-11-10-17(26(29)30)13-19(18)24/h3-13,21H,1-2H3,(H,25,27)/t21-/m1/s1
InChIKeyDXYOWZGLXDKYLT-OAQYLSRUSA-N
XLogP5.40
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methoxy-5-nitrobenzoate
CID 46608761
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate
CID 42963369
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511
(2R)-N-(2,5-dimethylphenyl)-2-(4-nitrophenoxy)-2-phenylacetamide
CID 7816653
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate
CID 8620075
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 42524006
[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
CID 46796455
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dimethoxybenzoate
CID 42963212

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate (CID 41236822) is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate is Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is DXYOWZGLXDKYLT-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c1-14-8-9-15(2)20(12-14)25-22(27)21(16-6-4-3-5-7-16)31-23(28)18-11-10-17(26(29)30)13-19(18)24/h3-13,21H,1-2H3,(H,25,27)/t21-/m1/s1.
What are the key properties of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate?
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 438.87 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 41236822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).