propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate

C19H18N2O7 — CID 7859404

IUPACpropan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H18N2O7/c1-12(2)28-19(24)14-3-7-15(8-4-14)20-17(22)11-27-18(23)13-5-9-16(10-6-13)21(25)26/h3-10,12H,11H2,1-2H3,(H,20,22)
InChIKeyAOYKGZQQWOROGD-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.96
Rot. Bonds7

About propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate

propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate (PubChem CID 7859404) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
PubChem CID7859404
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Namepropan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H18N2O7/c1-12(2)28-19(24)14-3-7-15(8-4-14)20-17(22)11-27-18(23)13-5-9-16(10-6-13)21(25)26/h3-10,12H,11H2,1-2H3,(H,20,22)
InChIKeyAOYKGZQQWOROGD-UHFFFAOYSA-N
XLogP2.96
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.96
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-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833853
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2715200
propan-2-yl 4-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 8019758
3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 1118991
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022
[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 9008540
[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42967904

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate (CID 7859404) is propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate?
The InChIKey is AOYKGZQQWOROGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-12(2)28-19(24)14-3-7-15(8-4-14)20-17(22)11-27-18(23)13-5-9-16(10-6-13)21(25)26/h3-10,12H,11H2,1-2H3,(H,20,22).
What are the key properties of propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate?
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate has a molecular weight of 386.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate is sourced from PubChem (CID 7859404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).