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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Related Compounds

5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 59499662
5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid
CID 59499562
3-(2-cyclohexylethynyl)benzoic acid
CID 140982933
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 101056299
[4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338955
bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate
CID 59572185
2-[3-[4-[3,5-bis[4-[3-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenyl]benzoyl]benzoyl]phenyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 102195580
2-[(5Z)-5-[5-(2-cyclohexylethynyl)-1-(cyclohexylmethyl)-2-oxoindol-3-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 145432868
2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 62359996
5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2834936
2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 46495419

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).