3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

C20H18N2O8 — CID 16796602

IUPAC3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccc(C(C)=O)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O8/c1-11(23)13-4-6-16(7-5-13)21-18(24)12(2)30-20(26)15-8-14(19(25)29-3)9-17(10-15)22(27)28/h4-10,12H,1-3H3,(H,21,24)
InChIKeyXAYRETGQBKRGRT-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.77
Rot. Bonds7

About 3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 16796602) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is 3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID16796602
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccc(C(C)=O)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O8/c1-11(23)13-4-6-16(7-5-13)21-18(24)12(2)30-20(26)15-8-14(19(25)29-3)9-17(10-15)22(27)28/h4-10,12H,1-3H3,(H,21,24)
InChIKeyXAYRETGQBKRGRT-UHFFFAOYSA-N
XLogP2.77
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate 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

1-O-methyl 3-O-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
CID 2649894
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718417
3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778762
[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 43024370
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020853
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 2505187
1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
CID 8020855
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 4570787
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570

Frequently Asked Questions

What is the IUPAC name of 3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (CID 16796602) is 3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccc(C(C)=O)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is XAYRETGQBKRGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O8/c1-11(23)13-4-6-16(7-5-13)21-18(24)12(2)30-20(26)15-8-14(19(25)29-3)9-17(10-15)22(27)28/h4-10,12H,1-3H3,(H,21,24).
What are the key properties of 3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 414.37 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 16796602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).