3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one

C24H19F2NO2 — CID 162410833

IUPAC3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one
SMILESCc1ccc(C2(C(F)(F)C(=O)c3ccccc3)NC(=O)c3ccccc32)cc1C
InChIInChI=1S/C24H19F2NO2/c1-15-12-13-18(14-16(15)2)23(20-11-7-6-10-19(20)22(29)27-23)24(25,26)21(28)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,27,29)
InChIKeyWULMMWUAPXUQLU-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.81
Rot. Bonds4

About 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one

3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one (PubChem CID 162410833) has the molecular formula C24H19F2NO2 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one.

Molecular Properties

Compound Name3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one
PubChem CID162410833
Molecular FormulaC24H19F2NO2
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one
SMILESCc1ccc(C2(C(F)(F)C(=O)c3ccccc3)NC(=O)c3ccccc32)cc1C
InChIInChI=1S/C24H19F2NO2/c1-15-12-13-18(14-16(15)2)23(20-11-7-6-10-19(20)22(29)27-23)24(25,26)21(28)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,27,29)
InChIKeyWULMMWUAPXUQLU-UHFFFAOYSA-N
XLogP4.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide
CID 50943091
5-(Phenylethynyl)isoindoline-1,3-dione
CID 51346800
5-((2-Fluorophenyl)ethynyl)isoindoline-1,3-dione
CID 51346801
5-((3,4-Difluorophenyl)ethynyl)isoindoline-1,3-dione
CID 53319939
5-((3-Fluorophenyl)ethynyl)isoindoline-1,3-dione
CID 53323908
5-((4-Fluorophenyl)ethynyl)isoindoline-1,3-dione
CID 53325301
4-Methylbenzo[e]isoindole-1,3-dione
CID 45484146
5-Phenyl-1H-isoindole-1,3(2H)-dione
CID 613927
US10723742, Comp. Ex 5
CID 155883769
10-[4-(trifluoromethyl)phenyl]-4,10b-dihydro-1H-pyrido[1,2-b]isoindol-6-one
CID 51360958
N-(tert-butyl)-4-(mesitylcarbonyl)benzamide
CID 793431
5-(4-Fluoro-3-methylphenyl)-2,3-dihydroisoindol-1-one
CID 49830501

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one?
The IUPAC name of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one (CID 162410833) is 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one.
What is the SMILES notation for 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one?
The canonical SMILES for 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one is Cc1ccc(C2(C(F)(F)C(=O)c3ccccc3)NC(=O)c3ccccc32)cc1C.
What is the InChIKey of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one?
The InChIKey is WULMMWUAPXUQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO2/c1-15-12-13-18(14-16(15)2)23(20-11-7-6-10-19(20)22(29)27-23)24(25,26)21(28)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,27,29).
What are the key properties of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one?
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one has a molecular weight of 391.42 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one is sourced from PubChem (CID 162410833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).