[2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate

C19H20Cl3NO9 — CID 540912

IUPAC[2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl3NO9/c1-8(24)29-7-15(30-9(2)25)17(31-10(3)26)18(32-11(4)27)19(28)23-16-13(21)5-12(20)6-14(16)22/h5-6,15,17-18H,7H2,1-4H3,(H,23,28)
InChIKeyDZVCIZYWXBFEKF-UHFFFAOYSA-N
MW512.73 g/mol
LogP2.94
Rot. Bonds9

About [2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate

[2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate (PubChem CID 540912) has the molecular formula C19H20Cl3NO9 and a molecular weight of 512.73 g/mol. Its IUPAC name is [2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate.

Molecular Properties

Compound Name[2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate
PubChem CID540912
Molecular FormulaC19H20Cl3NO9
Molecular Weight512.73 g/mol
Exact Mass511.02
IUPAC Name[2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl3NO9/c1-8(24)29-7-15(30-9(2)25)17(31-10(3)26)18(32-11(4)27)19(28)23-16-13(21)5-12(20)6-14(16)22/h5-6,15,17-18H,7H2,1-4H3,(H,23,28)
InChIKeyDZVCIZYWXBFEKF-UHFFFAOYSA-N
XLogP2.94
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.73
LogP ≤ 52.94
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-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate?
The IUPAC name of [2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate (CID 540912) is [2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate.
What is the SMILES notation for [2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate?
The canonical SMILES for [2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate?
The InChIKey is DZVCIZYWXBFEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3NO9/c1-8(24)29-7-15(30-9(2)25)17(31-10(3)26)18(32-11(4)27)19(28)23-16-13(21)5-12(20)6-14(16)22/h5-6,15,17-18H,7H2,1-4H3,(H,23,28).
What are the key properties of [2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate?
[2,3,4-triacetyloxy-5-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate has a molecular weight of 512.73 g/mol, XLogP of 2.94, 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-oxo-5-(2,4,6-trichloroanilino)pentyl] acetate is sourced from PubChem (CID 540912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).