3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate

C21H22N2O8 — CID 55421314

IUPAC3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccccc2OCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O8/c1-4-29-18-9-7-6-8-17(18)22-19(24)13(3)31-21(26)15-10-14(20(25)30-5-2)11-16(12-15)23(27)28/h6-13H,4-5H2,1-3H3,(H,22,24)
InChIKeyNXIFFENPKWAHHQ-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.35
Rot. Bonds9

About 3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 55421314) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is 3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID55421314
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccccc2OCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O8/c1-4-29-18-9-7-6-8-17(18)22-19(24)13(3)31-21(26)15-10-14(20(25)30-5-2)11-16(12-15)23(27)28/h6-13H,4-5H2,1-3H3,(H,22,24)
InChIKeyNXIFFENPKWAHHQ-UHFFFAOYSA-N
XLogP3.35
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.35
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'}

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Related Compounds

1-O-ethyl 3-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
CID 46624471
3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778762
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4103293
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558658
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476705
(2R)-2-(2-chloro-4-nitrophenoxy)-N-(2-ethoxyphenyl)propanamide
CID 8956882
N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951
(2S)-N-(2-ethoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947212
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476706
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383460
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 42974885

Frequently Asked Questions

What is the IUPAC name of 3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate (CID 55421314) is 3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccccc2OCC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is NXIFFENPKWAHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8/c1-4-29-18-9-7-6-8-17(18)22-19(24)13(3)31-21(26)15-10-14(20(25)30-5-2)11-16(12-15)23(27)28/h6-13H,4-5H2,1-3H3,(H,22,24).
What are the key properties of 3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 430.41 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 55421314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).