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
SMILESCCOC1=CC=CC=C1NC(=O)C(C)OC(=O)C2=CC(=CC(=C2)C(=O)OCC)[N+](=O)[O-]
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
MW430.40 g/mol
LogP3.50
Rot. Bonds10

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 430.40 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 Weight430.40 g/mol
Exact Mass430.14
IUPAC Name3-O-[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC1=CC=CC=C1NC(=O)C(C)OC(=O)C2=CC(=CC(=C2)C(=O)OCC)[N+](=O)[O-]
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
XLogP3.50
TPSA137.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity650

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.50
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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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 CCOC1=CC=CC=C1NC(=O)C(C)OC(=O)C2=CC(=CC(=C2)C(=O)OCC)[N+](=O)[O-].
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 430.40 g/mol, XLogP of 3.50, 10 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).