2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione

C22H13NO3 — CID 139971344

IUPAC2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESO=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1c1ccccc1O
InChIInChI=1S/C22H13NO3/c24-20-9-5-4-8-19(20)23-21(25)17-13-12-16(14-18(17)22(23)26)11-10-15-6-2-1-3-7-15/h1-9,12-14,24H
InChIKeyIXHPEEPRCSRSNA-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.59
Rot. Bonds1

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

2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 139971344) has the molecular formula C22H13NO3 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione
PubChem CID139971344
Molecular FormulaC22H13NO3
Molecular Weight339.35 g/mol
Exact Mass339.09
IUPAC Name2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESO=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1c1ccccc1O
InChIInChI=1S/C22H13NO3/c24-20-9-5-4-8-19(20)23-21(25)17-13-12-16(14-18(17)22(23)26)11-10-15-6-2-1-3-7-15/h1-9,12-14,24H
InChIKeyIXHPEEPRCSRSNA-UHFFFAOYSA-N
XLogP3.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
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

2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione
CID 71141187
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
2-[3-(1,3-dioxoisoindol-2-yl)-5-[4-(2-phenylethynyl)benzoyl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 101056299
5-(3-hydroxy-3-methylbut-1-ynyl)-2-[3-(2-phenylethynyl)phenyl]isoindole-1,3-dione
CID 59227632
2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 59227630
5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione
CID 160590417
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
7,18-bis(2-hydroxyphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 153390185
2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 155220082
2-(2-hydroxy-5-phenylphenyl)isoindole-1,3-dione
CID 172816756
phenol;5-(2-phenylethynyl)isoindole-1,3-dione
CID 69299833
2-(2,4-dihydroxyphenyl)isoindole-1,3-dione
CID 168516422

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione (CID 139971344) is 2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione is O=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1c1ccccc1O.
What is the InChIKey of 2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione?
The InChIKey is IXHPEEPRCSRSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO3/c24-20-9-5-4-8-19(20)23-21(25)17-13-12-16(14-18(17)22(23)26)11-10-15-6-2-1-3-7-15/h1-9,12-14,24H.
What are the key properties of 2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione?
2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 339.35 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 139971344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).