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

C28H15NO6 — CID 59499662

IUPAC5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C#Cc4cccc5ccccc45)cc3C2=O)c1
InChIInChI=1S/C28H15NO6/c30-25-23-11-9-16(8-10-18-6-3-5-17-4-1-2-7-22(17)18)12-24(23)26(31)29(25)21-14-19(27(32)33)13-20(15-21)28(34)35/h1-7,9,11-15H,(H,32,33)(H,34,35)
InChIKeyFDKNQDYODIKASX-UHFFFAOYSA-N
MW461.43 g/mol
LogP4.44
Rot. Bonds3

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

5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 59499662) has the molecular formula C28H15NO6 and a molecular weight of 461.43 g/mol. Its IUPAC name is 5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID59499662
Molecular FormulaC28H15NO6
Molecular Weight461.43 g/mol
Exact Mass461.09
IUPAC Name5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C#Cc4cccc5ccccc45)cc3C2=O)c1
InChIInChI=1S/C28H15NO6/c30-25-23-11-9-16(8-10-18-6-3-5-17-4-1-2-7-22(17)18)12-24(23)26(31)29(25)21-14-19(27(32)33)13-20(15-21)28(34)35/h1-7,9,11-15H,(H,32,33)(H,34,35)
InChIKeyFDKNQDYODIKASX-UHFFFAOYSA-N
XLogP4.44
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 54.44
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-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid (CID 59499662) is 5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C#Cc4cccc5ccccc45)cc3C2=O)c1.
What is the InChIKey of 5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is FDKNQDYODIKASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15NO6/c30-25-23-11-9-16(8-10-18-6-3-5-17-4-1-2-7-22(17)18)12-24(23)26(31)29(25)21-14-19(27(32)33)13-20(15-21)28(34)35/h1-7,9,11-15H,(H,32,33)(H,34,35).
What are the key properties of 5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 461.43 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-naphthalen-1-ylethynyl)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59499662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).