5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione

C25H19NO3 — CID 70910256

IUPAC5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione
SMILESCC(C)(O)C#Cc1ccc2c(c1)C(=O)N(c1cccc(-c3ccccc3)c1)C2=O
InChIInChI=1S/C25H19NO3/c1-25(2,29)14-13-17-11-12-21-22(15-17)24(28)26(23(21)27)20-10-6-9-19(16-20)18-7-4-3-5-8-18/h3-12,15-16,29H,1-2H3
InChIKeyFKQZCRBYNCTTLG-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.28
Rot. Bonds2

About 5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione

5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione (PubChem CID 70910256) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione
PubChem CID70910256
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione
SMILESCC(C)(O)C#Cc1ccc2c(c1)C(=O)N(c1cccc(-c3ccccc3)c1)C2=O
InChIInChI=1S/C25H19NO3/c1-25(2,29)14-13-17-11-12-21-22(15-17)24(28)26(23(21)27)20-10-6-9-19(16-20)18-7-4-3-5-8-18/h3-12,15-16,29H,1-2H3
InChIKeyFKQZCRBYNCTTLG-UHFFFAOYSA-N
XLogP4.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.28
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 5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione (CID 70910256) is 5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione is CC(C)(O)C#Cc1ccc2c(c1)C(=O)N(c1cccc(-c3ccccc3)c1)C2=O.
What is the InChIKey of 5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione?
The InChIKey is FKQZCRBYNCTTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3/c1-25(2,29)14-13-17-11-12-21-22(15-17)24(28)26(23(21)27)20-10-6-9-19(16-20)18-7-4-3-5-8-18/h3-12,15-16,29H,1-2H3.
What are the key properties of 5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione?
5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione has a molecular weight of 381.43 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-3-methylbut-1-ynyl)-2-(3-phenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 70910256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).