[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate

C19H18N2O6 — CID 7182360

IUPAC[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate
SMILESC[C@@H](OC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1
InChIInChI=1S/C19H18N2O6/c1-13(19(24)14-5-3-2-4-6-14)27-18(23)12-11-17(22)20-15-7-9-16(10-8-15)21(25)26/h2-10,13H,11-12H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyDLWXXKOWEZZOQY-CYBMUJFWSA-N
MW370.36 g/mol
LogP3.13
Rot. Bonds8

About [(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate

[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate (PubChem CID 7182360) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate
PubChem CID7182360
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate
SMILESC[C@@H](OC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1
InChIInChI=1S/C19H18N2O6/c1-13(19(24)14-5-3-2-4-6-14)27-18(23)12-11-17(22)20-15-7-9-16(10-8-15)21(25)26/h2-10,13H,11-12H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyDLWXXKOWEZZOQY-CYBMUJFWSA-N
XLogP3.13
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.13
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

[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-bromoanilino)-4-oxobutanoate
CID 2175918
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 40736197
(1-oxo-1-phenylpropan-2-yl) 5-(4-fluoroanilino)-5-oxopentanoate
CID 2900218
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(3-chloro-4-methylanilino)-4-oxobutanoate
CID 126182659
phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 5016828
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(2-methoxyanilino)-4-oxobutanoate
CID 126188613
N-(4-nitrophenyl)-N'-[(Z)-1-phenylethylideneamino]butanediamide
CID 6020436
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035
benzhydryl 4-(3-nitroanilino)-4-oxobutanoate
CID 1310271
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate?
The IUPAC name of [(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate (CID 7182360) is [(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate is C[C@@H](OC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate?
The InChIKey is DLWXXKOWEZZOQY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-13(19(24)14-5-3-2-4-6-14)27-18(23)12-11-17(22)20-15-7-9-16(10-8-15)21(25)26/h2-10,13H,11-12H2,1H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate?
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate has a molecular weight of 370.36 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7182360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).