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

C22H14ClF2NO2 — CID 162410834

IUPAC3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one
SMILESO=C1NC(c2cccc(Cl)c2)(C(F)(F)C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C22H14ClF2NO2/c23-16-10-6-9-15(13-16)21(18-12-5-4-11-17(18)20(28)26-21)22(24,25)19(27)14-7-2-1-3-8-14/h1-13H,(H,26,28)
InChIKeyNLEMNZYNVOVYMQ-UHFFFAOYSA-N
MW397.81 g/mol
LogP4.85
Rot. Bonds4

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

3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one (PubChem CID 162410834) has the molecular formula C22H14ClF2NO2 and a molecular weight of 397.81 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one
PubChem CID162410834
Molecular FormulaC22H14ClF2NO2
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Name3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one
SMILESO=C1NC(c2cccc(Cl)c2)(C(F)(F)C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C22H14ClF2NO2/c23-16-10-6-9-15(13-16)21(18-12-5-4-11-17(18)20(28)26-21)22(24,25)19(27)14-7-2-1-3-8-14/h1-13H,(H,26,28)
InChIKeyNLEMNZYNVOVYMQ-UHFFFAOYSA-N
XLogP4.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3'-chlorospiro[2H-isoindole-3,11'-5a,9a-dihydrobenzo[b]fluorene]-1,5',10'-trione
CID 171348398
5,6-dichlorospiro[2H-isoindole-3,11'-5a,9a-dihydrobenzo[b]fluorene]-1,5',10'-trione
CID 171351568
US12581252, Example I-2106
CID 166821986
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-phenyl-2H-isoindol-1-one
CID 162410824
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-methylphenyl)-2H-isoindol-1-one
CID 162410825
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one
CID 162410826
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(2-methylphenyl)-2H-isoindol-1-one
CID 162410827
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-ethylphenyl)-2H-isoindol-1-one
CID 162410828
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one
CID 162410831
3-(4-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one
CID 162410832
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3,4-dimethylphenyl)-2H-isoindol-1-one
CID 162410833
3-[1,1-difluoro-2-(4-methylphenyl)-2-oxoethyl]-3-phenyl-2H-isoindol-1-one
CID 162410836

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one?
The IUPAC name of 3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one (CID 162410834) is 3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one is O=C1NC(c2cccc(Cl)c2)(C(F)(F)C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of 3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one?
The InChIKey is NLEMNZYNVOVYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2NO2/c23-16-10-6-9-15(13-16)21(18-12-5-4-11-17(18)20(28)26-21)22(24,25)19(27)14-7-2-1-3-8-14/h1-13H,(H,26,28).
What are the key properties of 3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one?
3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one has a molecular weight of 397.81 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one is sourced from PubChem (CID 162410834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).