[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate

C20H21NO6 — CID 7788951

IUPAC[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCc1cc(C)c(C(=O)[C@H](C)OC(=O)COc2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C20H21NO6/c1-12-9-14(3)16(10-13(12)2)20(23)15(4)27-19(22)11-26-18-8-6-5-7-17(18)21(24)25/h5-10,15H,11H2,1-4H3/t15-/m0/s1
InChIKeyDNIOOMFQGSLZFR-HNNXBMFYSA-N
MW371.39 g/mol
LogP3.71
Rot. Bonds7

About [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate

[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 7788951) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate
PubChem CID7788951
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCc1cc(C)c(C(=O)[C@H](C)OC(=O)COc2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C20H21NO6/c1-12-9-14(3)16(10-13(12)2)20(23)15(4)27-19(22)11-26-18-8-6-5-7-17(18)21(24)25/h5-10,15H,11H2,1-4H3/t15-/m0/s1
InChIKeyDNIOOMFQGSLZFR-HNNXBMFYSA-N
XLogP3.71
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
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 [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-nitrophenoxy)-N-[(Z)-1-(2,4,5-trimethylphenyl)ethylideneamino]acetamide
CID 9466938
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7889835
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788772
[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate
CID 7889861
[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55318628
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982032
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788780
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918508
triphenylstannyl 2-(2-nitrophenoxy)acetate
CID 16706573
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 46790063
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55417869

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate (CID 7788951) is [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate is Cc1cc(C)c(C(=O)[C@H](C)OC(=O)COc2ccccc2[N+](=O)[O-])cc1C.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate?
The InChIKey is DNIOOMFQGSLZFR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-12-9-14(3)16(10-13(12)2)20(23)15(4)27-19(22)11-26-18-8-6-5-7-17(18)21(24)25/h5-10,15H,11H2,1-4H3/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate?
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 371.39 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7788951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).