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

C20H25NO9 — CID 538891

IUPAC[2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H25NO9/c1-11-6-8-16(9-7-11)21-20(26)19(30-15(5)25)18(29-14(4)24)17(28-13(3)23)10-27-12(2)22/h6-9,17-19H,10H2,1-5H3,(H,21,26)
InChIKeyNYTKUUCESWSZKP-UHFFFAOYSA-N
MW423.42 g/mol
LogP1.29
Rot. Bonds9

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

[2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate (PubChem CID 538891) has the molecular formula C20H25NO9 and a molecular weight of 423.42 g/mol. Its IUPAC name is [2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate.

Molecular Properties

Compound Name[2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
PubChem CID538891
Molecular FormulaC20H25NO9
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name[2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H25NO9/c1-11-6-8-16(9-7-11)21-20(26)19(30-15(5)25)18(29-14(4)24)17(28-13(3)23)10-27-12(2)22/h6-9,17-19H,10H2,1-5H3,(H,21,26)
InChIKeyNYTKUUCESWSZKP-UHFFFAOYSA-N
XLogP1.29
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate?
The IUPAC name of [2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate (CID 538891) is [2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate.
What is the SMILES notation for [2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate?
The canonical SMILES for [2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of [2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate?
The InChIKey is NYTKUUCESWSZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO9/c1-11-6-8-16(9-7-11)21-20(26)19(30-15(5)25)18(29-14(4)24)17(28-13(3)23)10-27-12(2)22/h6-9,17-19H,10H2,1-5H3,(H,21,26).
What are the key properties of [2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate?
[2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate has a molecular weight of 423.42 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate is sourced from PubChem (CID 538891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).