(2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate

C19H23NO9 — CID 3126937

IUPAC(2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C19H23NO9/c1-11(21)26-10-16(27-12(2)22)17(28-13(3)23)18(29-14(4)24)19(25)20-15-8-6-5-7-9-15/h5-9,16-18H,10H2,1-4H3,(H,20,25)
InChIKeyYMLCCAYVPRMTRM-UHFFFAOYSA-N
MW409.39 g/mol
LogP0.98
Rot. Bonds9

About (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate

(2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate (PubChem CID 3126937) has the molecular formula C19H23NO9 and a molecular weight of 409.39 g/mol. Its IUPAC name is (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate.

Molecular Properties

Compound Name(2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate
PubChem CID3126937
Molecular FormulaC19H23NO9
Molecular Weight409.39 g/mol
Exact Mass409.14
IUPAC Name(2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C19H23NO9/c1-11(21)26-10-16(27-12(2)22)17(28-13(3)23)18(29-14(4)24)19(25)20-15-8-6-5-7-9-15/h5-9,16-18H,10H2,1-4H3,(H,20,25)
InChIKeyYMLCCAYVPRMTRM-UHFFFAOYSA-N
XLogP0.98
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 50.98
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-anilino-5-oxopentyl) acetate?
The IUPAC name of (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate (CID 3126937) is (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate.
What is the SMILES notation for (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate?
The canonical SMILES for (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1.
What is the InChIKey of (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate?
The InChIKey is YMLCCAYVPRMTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO9/c1-11(21)26-10-16(27-12(2)22)17(28-13(3)23)18(29-14(4)24)19(25)20-15-8-6-5-7-9-15/h5-9,16-18H,10H2,1-4H3,(H,20,25).
What are the key properties of (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate?
(2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate has a molecular weight of 409.39 g/mol, XLogP of 0.98, 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-anilino-5-oxopentyl) acetate is sourced from PubChem (CID 3126937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).