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

C21H27NO9 — CID 539263

IUPAC[2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C21H27NO9/c1-11-7-8-17(12(2)9-11)22-21(27)20(31-16(6)26)19(30-15(5)25)18(29-14(4)24)10-28-13(3)23/h7-9,18-20H,10H2,1-6H3,(H,22,27)
InChIKeySNSYWTDXYZISJL-UHFFFAOYSA-N
MW437.45 g/mol
LogP1.60
Rot. Bonds9

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

[2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate (PubChem CID 539263) has the molecular formula C21H27NO9 and a molecular weight of 437.45 g/mol. Its IUPAC name is [2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate.

Molecular Properties

Compound Name[2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
PubChem CID539263
Molecular FormulaC21H27NO9
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name[2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C21H27NO9/c1-11-7-8-17(12(2)9-11)22-21(27)20(31-16(6)26)19(30-15(5)25)18(29-14(4)24)10-28-13(3)23/h7-9,18-20H,10H2,1-6H3,(H,22,27)
InChIKeySNSYWTDXYZISJL-UHFFFAOYSA-N
XLogP1.60
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.60
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-(2,4-dimethylanilino)-5-oxopentyl] acetate?
The IUPAC name of [2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate (CID 539263) is [2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate.
What is the SMILES notation for [2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate?
The canonical SMILES for [2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of [2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate?
The InChIKey is SNSYWTDXYZISJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO9/c1-11-7-8-17(12(2)9-11)22-21(27)20(31-16(6)26)19(30-15(5)25)18(29-14(4)24)10-28-13(3)23/h7-9,18-20H,10H2,1-6H3,(H,22,27).
What are the key properties of [2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate?
[2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate has a molecular weight of 437.45 g/mol, XLogP of 1.60, 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-(2,4-dimethylanilino)-5-oxopentyl] acetate is sourced from PubChem (CID 539263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).