(3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate

C20H20N2O6 — CID 564616

IUPAC(3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate
SMILESCC(=O)OC(C(=O)Nc1ccccc1)C(OC(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C20H20N2O6/c1-13(23)27-17(19(25)21-15-9-5-3-6-10-15)18(28-14(2)24)20(26)22-16-11-7-4-8-12-16/h3-12,17-18H,1-2H3,(H,21,25)(H,22,26)
InChIKeyHDQCEBDIONAOIN-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.13
Rot. Bonds7

About (3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate

(3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate (PubChem CID 564616) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is (3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate
PubChem CID564616
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name(3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate
SMILESCC(=O)OC(C(=O)Nc1ccccc1)C(OC(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C20H20N2O6/c1-13(23)27-17(19(25)21-15-9-5-3-6-10-15)18(28-14(2)24)20(26)22-16-11-7-4-8-12-16/h3-12,17-18H,1-2H3,(H,21,25)(H,22,26)
InChIKeyHDQCEBDIONAOIN-UHFFFAOYSA-N
XLogP2.13
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate?
The IUPAC name of (3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate (CID 564616) is (3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate.
What is the SMILES notation for (3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate?
The canonical SMILES for (3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate is CC(=O)OC(C(=O)Nc1ccccc1)C(OC(C)=O)C(=O)Nc1ccccc1.
What is the InChIKey of (3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate?
The InChIKey is HDQCEBDIONAOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-13(23)27-17(19(25)21-15-9-5-3-6-10-15)18(28-14(2)24)20(26)22-16-11-7-4-8-12-16/h3-12,17-18H,1-2H3,(H,21,25)(H,22,26).
What are the key properties of (3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate?
(3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate has a molecular weight of 384.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-1,4-dianilino-1,4-dioxobutan-2-yl) acetate is sourced from PubChem (CID 564616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).