[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate

C19H19NO5 — CID 8753913

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)OCC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-3-16(14-7-5-4-6-8-14)19(22)25-12-18(21)15-10-9-13(2)17(11-15)20(23)24/h4-11,16H,3,12H2,1-2H3/t16-/m1/s1
InChIKeyVFXNOMMJAIEDPW-MRXNPFEDSA-N
MW341.36 g/mol
LogP3.82
Rot. Bonds7

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate (PubChem CID 8753913) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
PubChem CID8753913
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)OCC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-3-16(14-7-5-4-6-8-14)19(22)25-12-18(21)15-10-9-13(2)17(11-15)20(23)24/h4-11,16H,3,12H2,1-2H3/t16-/m1/s1
InChIKeyVFXNOMMJAIEDPW-MRXNPFEDSA-N
XLogP3.82
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
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-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753912
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806396
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887314
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852929
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811029
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753923

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate (CID 8753913) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate is CC[C@@H](C(=O)OCC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate?
The InChIKey is VFXNOMMJAIEDPW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19NO5/c1-3-16(14-7-5-4-6-8-14)19(22)25-12-18(21)15-10-9-13(2)17(11-15)20(23)24/h4-11,16H,3,12H2,1-2H3/t16-/m1/s1.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate has a molecular weight of 341.36 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate is sourced from PubChem (CID 8753913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).