5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid

C20H18N2O8 — CID 122230788

IUPAC5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2CCN(c3cc(C(=O)O)cc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C20H18N2O8/c23-17(24)11-5-12(18(25)26)8-15(7-11)21-1-2-22(4-3-21)16-9-13(19(27)28)6-14(10-16)20(29)30/h5-10H,1-4H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyKIRIFFIIBXEVCD-UHFFFAOYSA-N
MW414.37 g/mol
LogP1.81
Rot. Bonds6

About 5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid

5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 122230788) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is 5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID122230788
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2CCN(c3cc(C(=O)O)cc(C(=O)O)c3)CC2)c1
InChIInChI=1S/C20H18N2O8/c23-17(24)11-5-12(18(25)26)8-15(7-11)21-1-2-22(4-3-21)16-9-13(19(27)28)6-14(10-16)20(29)30/h5-10H,1-4H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyKIRIFFIIBXEVCD-UHFFFAOYSA-N
XLogP1.81
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid (CID 122230788) is 5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2CCN(c3cc(C(=O)O)cc(C(=O)O)c3)CC2)c1.
What is the InChIKey of 5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is KIRIFFIIBXEVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O8/c23-17(24)11-5-12(18(25)26)8-15(7-11)21-1-2-22(4-3-21)16-9-13(19(27)28)6-14(10-16)20(29)30/h5-10H,1-4H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid?
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 414.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 122230788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).