phenol;5-(2-phenylethynyl)isoindole-1,3-dione

C22H15NO3 — CID 69299833

IUPACphenol;5-(2-phenylethynyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(C#Cc3ccccc3)ccc21.Oc1ccccc1
InChIInChI=1S/C16H9NO2.C6H6O/c18-15-13-9-8-12(10-14(13)16(19)17-15)7-6-11-4-2-1-3-5-11;7-6-4-2-1-3-5-6/h1-5,8-10H,(H,17,18,19);1-5,7H
InChIKeyVGUNYBQIBBJHBW-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.36
Rot. Bonds

About phenol;5-(2-phenylethynyl)isoindole-1,3-dione

phenol;5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 69299833) has the molecular formula C22H15NO3 and a molecular weight of 341.37 g/mol. Its IUPAC name is phenol;5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

Compound Namephenol;5-(2-phenylethynyl)isoindole-1,3-dione
PubChem CID69299833
Molecular FormulaC22H15NO3
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC Namephenol;5-(2-phenylethynyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(C#Cc3ccccc3)ccc21.Oc1ccccc1
InChIInChI=1S/C16H9NO2.C6H6O/c18-15-13-9-8-12(10-14(13)16(19)17-15)7-6-11-4-2-1-3-5-11;7-6-4-2-1-3-5-6/h1-5,8-10H,(H,17,18,19);1-5,7H
InChIKeyVGUNYBQIBBJHBW-UHFFFAOYSA-N
XLogP3.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-fluorophenyl)ethynyl]isoindole-1,3-dione
CID 53325301
isoindole-1,3-dione;phenol
CID 157178846
2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione
CID 71141187
5-(3,3-dimethylbut-1-ynyl)isoindole-1,3-dione
CID 118258854
2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione
CID 139971344
5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione
CID 58986454
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
4-(2-phenylethynyl)isoindole-1,3-dione
CID 18322647
2-[4-[4-[5-[2-[2-[4-[4-[5-[2-[2-[4-[4-[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]sulfonylphenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 88977835
5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione
CID 160590417
6-(2-phenylethynyl)spiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one
CID 71524504
2-amino-4-[9-(3-amino-4-hydroxyphenyl)-3,6-bis(2-phenylethynyl)fluoren-9-yl]phenol
CID 139997421

Frequently Asked Questions

What is the IUPAC name of phenol;5-(2-phenylethynyl)isoindole-1,3-dione?
The IUPAC name of phenol;5-(2-phenylethynyl)isoindole-1,3-dione (CID 69299833) is phenol;5-(2-phenylethynyl)isoindole-1,3-dione.
What is the SMILES notation for phenol;5-(2-phenylethynyl)isoindole-1,3-dione?
The canonical SMILES for phenol;5-(2-phenylethynyl)isoindole-1,3-dione is O=C1NC(=O)c2cc(C#Cc3ccccc3)ccc21.Oc1ccccc1.
What is the InChIKey of phenol;5-(2-phenylethynyl)isoindole-1,3-dione?
The InChIKey is VGUNYBQIBBJHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO2.C6H6O/c18-15-13-9-8-12(10-14(13)16(19)17-15)7-6-11-4-2-1-3-5-11;7-6-4-2-1-3-5-6/h1-5,8-10H,(H,17,18,19);1-5,7H.
What are the key properties of phenol;5-(2-phenylethynyl)isoindole-1,3-dione?
phenol;5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 341.37 g/mol, XLogP of 3.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 69299833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).