[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate

C19H17ClN2O6 — CID 8579689

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESC[C@H](OC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN2O6/c1-12(19(25)21-15-4-2-3-5-16(15)22(26)27)28-18(24)11-10-17(23)13-6-8-14(20)9-7-13/h2-9,12H,10-11H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeyYTVPFWVENGLZJR-LBPRGKRZSA-N
MW404.81 g/mol
LogP3.78
Rot. Bonds8

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 8579689) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID8579689
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESC[C@H](OC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H17ClN2O6/c1-12(19(25)21-15-4-2-3-5-16(15)22(26)27)28-18(24)11-10-17(23)13-6-8-14(20)9-7-13/h2-9,12H,10-11H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeyYTVPFWVENGLZJR-LBPRGKRZSA-N
XLogP3.78
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.78
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

[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46793320
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7485340
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521332
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750903
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764686
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196372
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 46618622
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631488
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 42985973
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840639
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclohexylpropanoate
CID 7840768

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 8579689) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate is C[C@H](OC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is YTVPFWVENGLZJR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c1-12(19(25)21-15-4-2-3-5-16(15)22(26)27)28-18(24)11-10-17(23)13-6-8-14(20)9-7-13/h2-9,12H,10-11H2,1H3,(H,21,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 404.81 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 8579689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).