[2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate

C19H22N2O11 — CID 540911

IUPAC[2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O11/c1-10(22)29-9-16(30-11(2)23)17(31-12(3)24)18(32-13(4)25)19(26)20-14-5-7-15(8-6-14)21(27)28/h5-8,16-18H,9H2,1-4H3,(H,20,26)
InChIKeyJQMMGKHXZTXALX-UHFFFAOYSA-N
MW454.39 g/mol
LogP0.89
Rot. Bonds10

About [2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate

[2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate (PubChem CID 540911) has the molecular formula C19H22N2O11 and a molecular weight of 454.39 g/mol. Its IUPAC name is [2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate.

Molecular Properties

Compound Name[2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate
PubChem CID540911
Molecular FormulaC19H22N2O11
Molecular Weight454.39 g/mol
Exact Mass454.12
IUPAC Name[2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O11/c1-10(22)29-9-16(30-11(2)23)17(31-12(3)24)18(32-13(4)25)19(26)20-14-5-7-15(8-6-14)21(27)28/h5-8,16-18H,9H2,1-4H3,(H,20,26)
InChIKeyJQMMGKHXZTXALX-UHFFFAOYSA-N
XLogP0.89
TPSA177.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate?
The IUPAC name of [2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate (CID 540911) is [2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate.
What is the SMILES notation for [2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate?
The canonical SMILES for [2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate?
The InChIKey is JQMMGKHXZTXALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O11/c1-10(22)29-9-16(30-11(2)23)17(31-12(3)24)18(32-13(4)25)19(26)20-14-5-7-15(8-6-14)21(27)28/h5-8,16-18H,9H2,1-4H3,(H,20,26).
What are the key properties of [2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate?
[2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate has a molecular weight of 454.39 g/mol, XLogP of 0.89, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-triacetyloxy-5-(4-nitroanilino)-5-oxopentyl] acetate is sourced from PubChem (CID 540911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).