[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate

C21H22N2O7 — CID 9363611

IUPAC[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(C(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N2O7/c1-13(2)14-4-6-15(7-5-14)18(24)12-30-20(25)11-22-21(26)16-8-9-19(29-3)17(10-16)23(27)28/h4-10,13H,11-12H2,1-3H3,(H,22,26)
InChIKeyGLHGRCFZBVRFHN-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.88
Rot. Bonds9

About [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate (PubChem CID 9363611) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
PubChem CID9363611
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(C(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N2O7/c1-13(2)14-4-6-15(7-5-14)18(24)12-30-20(25)11-22-21(26)16-8-9-19(29-3)17(10-16)23(27)28/h4-10,13H,11-12H2,1-3H3,(H,22,26)
InChIKeyGLHGRCFZBVRFHN-UHFFFAOYSA-N
XLogP2.88
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363528
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363522
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
[2-(azepan-1-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363598
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363595
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363556
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363547
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 71942061
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
CID 66107117
N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide
CID 114383455

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate (CID 9363611) is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(C(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The InChIKey is GLHGRCFZBVRFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-13(2)14-4-6-15(7-5-14)18(24)12-30-20(25)11-22-21(26)16-8-9-19(29-3)17(10-16)23(27)28/h4-10,13H,11-12H2,1-3H3,(H,22,26).
What are the key properties of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate has a molecular weight of 414.41 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9363611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).