2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one

C26H26F2NO2+ — CID 87599120

IUPAC2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one
SMILESCc1c(O)ccc2c1C(=O)[N+](Cc1ccccc1-c1cc(F)ccc1F)(C(C)(C)C)C2
InChIInChI=1S/C26H25F2NO2/c1-16-23(30)12-9-18-15-29(26(2,3)4,25(31)24(16)18)14-17-7-5-6-8-20(17)21-13-19(27)10-11-22(21)28/h5-13H,14-15H2,1-4H3/p+1
InChIKeyWTSRXZZTCMQJSY-UHFFFAOYSA-O
MW422.50 g/mol
LogP6.12
Rot. Bonds3

About 2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one

2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one (PubChem CID 87599120) has the molecular formula C26H26F2NO2+ and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one.

Molecular Properties

Compound Name2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one
PubChem CID87599120
Molecular FormulaC26H26F2NO2+
Molecular Weight422.50 g/mol
Exact Mass422.19
IUPAC Name2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one
SMILESCc1c(O)ccc2c1C(=O)[N+](Cc1ccccc1-c1cc(F)ccc1F)(C(C)(C)C)C2
InChIInChI=1S/C26H25F2NO2/c1-16-23(30)12-9-18-15-29(26(2,3)4,25(31)24(16)18)14-17-7-5-6-8-20(17)21-13-19(27)10-11-22(21)28/h5-13H,14-15H2,1-4H3/p+1
InChIKeyWTSRXZZTCMQJSY-UHFFFAOYSA-O
XLogP6.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one?
The IUPAC name of 2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one (CID 87599120) is 2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one.
What is the SMILES notation for 2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one?
The canonical SMILES for 2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one is Cc1c(O)ccc2c1C(=O)[N+](Cc1ccccc1-c1cc(F)ccc1F)(C(C)(C)C)C2.
What is the InChIKey of 2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one?
The InChIKey is WTSRXZZTCMQJSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25F2NO2/c1-16-23(30)12-9-18-15-29(26(2,3)4,25(31)24(16)18)14-17-7-5-6-8-20(17)21-13-19(27)10-11-22(21)28/h5-13H,14-15H2,1-4H3/p+1.
What are the key properties of 2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one?
2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one has a molecular weight of 422.50 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[[2-(2,5-difluorophenyl)phenyl]methyl]-6-hydroxy-7-methyl-3H-isoindol-2-ium-1-one is sourced from PubChem (CID 87599120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).