[2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate

C22H22N2O10 — CID 24687847

IUPAC[2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESO=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccc(O)cc2O)CC1)c1ccc(O)cc1O
InChIInChI=1S/C22H22N2O10/c25-13-1-3-15(17(27)9-13)21(31)33-11-19(29)23-5-7-24(8-6-23)20(30)12-34-22(32)16-4-2-14(26)10-18(16)28/h1-4,9-10,25-28H,5-8,11-12H2
InChIKeyLIJGFSUQQHIVKT-UHFFFAOYSA-N
MW474.42 g/mol
LogP0.19
Rot. Bonds6

About [2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate

[2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 24687847) has the molecular formula C22H22N2O10 and a molecular weight of 474.42 g/mol. Its IUPAC name is [2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID24687847
Molecular FormulaC22H22N2O10
Molecular Weight474.42 g/mol
Exact Mass474.13
IUPAC Name[2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESO=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccc(O)cc2O)CC1)c1ccc(O)cc1O
InChIInChI=1S/C22H22N2O10/c25-13-1-3-15(17(27)9-13)21(31)33-11-19(29)23-5-7-24(8-6-23)20(30)12-34-22(32)16-4-2-14(26)10-18(16)28/h1-4,9-10,25-28H,5-8,11-12H2
InChIKeyLIJGFSUQQHIVKT-UHFFFAOYSA-N
XLogP0.19
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate (CID 24687847) is [2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate is O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccc(O)cc2O)CC1)c1ccc(O)cc1O.
What is the InChIKey of [2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is LIJGFSUQQHIVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O10/c25-13-1-3-15(17(27)9-13)21(31)33-11-19(29)23-5-7-24(8-6-23)20(30)12-34-22(32)16-4-2-14(26)10-18(16)28/h1-4,9-10,25-28H,5-8,11-12H2.
What are the key properties of [2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 474.42 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(2,4-dihydroxybenzoyl)oxyacetyl]piperazin-1-yl]-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 24687847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).