2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

C27H19NO3 — CID 59227630

IUPAC2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESCC(C)(O)C#Cc1cccc(N2C(=O)c3ccc(C#Cc4ccccc4)cc3C2=O)c1
InChIInChI=1S/C27H19NO3/c1-27(2,31)16-15-20-9-6-10-22(17-20)28-25(29)23-14-13-21(18-24(23)26(28)30)12-11-19-7-4-3-5-8-19/h3-10,13-14,17-18,31H,1-2H3
InChIKeyZSDJXWLMSLMMIZ-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.01
Rot. Bonds1

About 2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 59227630) has the molecular formula C27H19NO3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
PubChem CID59227630
Molecular FormulaC27H19NO3
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC Name2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
SMILESCC(C)(O)C#Cc1cccc(N2C(=O)c3ccc(C#Cc4ccccc4)cc3C2=O)c1
InChIInChI=1S/C27H19NO3/c1-27(2,31)16-15-20-9-6-10-22(17-20)28-25(29)23-14-13-21(18-24(23)26(28)30)12-11-19-7-4-3-5-8-19/h3-10,13-14,17-18,31H,1-2H3
InChIKeyZSDJXWLMSLMMIZ-UHFFFAOYSA-N
XLogP4.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The IUPAC name of 2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (CID 59227630) is 2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is CC(C)(O)C#Cc1cccc(N2C(=O)c3ccc(C#Cc4ccccc4)cc3C2=O)c1.
What is the InChIKey of 2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
The InChIKey is ZSDJXWLMSLMMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO3/c1-27(2,31)16-15-20-9-6-10-22(17-20)28-25(29)23-14-13-21(18-24(23)26(28)30)12-11-19-7-4-3-5-8-19/h3-10,13-14,17-18,31H,1-2H3.
What are the key properties of 2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione?
2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 405.45 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 59227630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).