5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid

C24H19NO6 — CID 59499593

IUPAC5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C#CC4CCCCC4)cc3C2=O)c1
InChIInChI=1S/C24H19NO6/c26-21-19-9-8-15(7-6-14-4-2-1-3-5-14)10-20(19)22(27)25(21)18-12-16(23(28)29)11-17(13-18)24(30)31/h8-14H,1-5H2,(H,28,29)(H,30,31)
InChIKeyXZAMTMDPNJVJNG-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.82
Rot. Bonds3

About 5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid

5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 59499593) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID59499593
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C#CC4CCCCC4)cc3C2=O)c1
InChIInChI=1S/C24H19NO6/c26-21-19-9-8-15(7-6-14-4-2-1-3-5-14)10-20(19)22(27)25(21)18-12-16(23(28)29)11-17(13-18)24(30)31/h8-14H,1-5H2,(H,28,29)(H,30,31)
InChIKeyXZAMTMDPNJVJNG-UHFFFAOYSA-N
XLogP3.82
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid (CID 59499593) is 5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C#CC4CCCCC4)cc3C2=O)c1.
What is the InChIKey of 5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is XZAMTMDPNJVJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c26-21-19-9-8-15(7-6-14-4-2-1-3-5-14)10-20(19)22(27)25(21)18-12-16(23(28)29)11-17(13-18)24(30)31/h8-14H,1-5H2,(H,28,29)(H,30,31).
What are the key properties of 5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 417.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-cyclohexylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59499593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).