[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate

C22H18N2O6 — CID 7950334

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
SMILESC[C@H](OC(=O)c1ccccc1Oc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N2O6/c1-15(21(25)23-18-12-6-7-13-19(18)24(27)28)29-22(26)17-11-5-8-14-20(17)30-16-9-3-2-4-10-16/h2-15H,1H3,(H,23,25)/t15-/m0/s1
InChIKeyDADPNEIMRJTMNR-HNNXBMFYSA-N
MW406.39 g/mol
LogP4.57
Rot. Bonds7

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate (PubChem CID 7950334) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
PubChem CID7950334
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
SMILESC[C@H](OC(=O)c1ccccc1Oc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N2O6/c1-15(21(25)23-18-12-6-7-13-19(18)24(27)28)29-22(26)17-11-5-8-14-20(17)30-16-9-3-2-4-10-16/h2-15H,1H3,(H,23,25)/t15-/m0/s1
InChIKeyDADPNEIMRJTMNR-HNNXBMFYSA-N
XLogP4.57
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.57
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

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2S)-1-anilino-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498436
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725037
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927193
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(butylamino)benzoate
CID 7150172
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 7833634
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658630
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908226
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55325230
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate (CID 7950334) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate is C[C@H](OC(=O)c1ccccc1Oc1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate?
The InChIKey is DADPNEIMRJTMNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-15(21(25)23-18-12-6-7-13-19(18)24(27)28)29-22(26)17-11-5-8-14-20(17)30-16-9-3-2-4-10-16/h2-15H,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate has a molecular weight of 406.39 g/mol, XLogP of 4.57, 7 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] 2-phenoxybenzoate is sourced from PubChem (CID 7950334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).