3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one

C22H13Cl2F2NO2 — CID 162410843

IUPAC3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one
SMILESO=C1NC(c2ccccc2)(C(F)(F)C(=O)c2cc(Cl)cc(Cl)c2)c2ccccc21
InChIInChI=1S/C22H13Cl2F2NO2/c23-15-10-13(11-16(24)12-15)19(28)22(25,26)21(14-6-2-1-3-7-14)18-9-5-4-8-17(18)20(29)27-21/h1-12H,(H,27,29)
InChIKeyJOYMRRMGCWVAER-UHFFFAOYSA-N
MW432.25 g/mol
LogP5.50
Rot. Bonds4

About 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one

3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one (PubChem CID 162410843) has the molecular formula C22H13Cl2F2NO2 and a molecular weight of 432.25 g/mol. Its IUPAC name is 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one.

Molecular Properties

Compound Name3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one
PubChem CID162410843
Molecular FormulaC22H13Cl2F2NO2
Molecular Weight432.25 g/mol
Exact Mass431.03
IUPAC Name3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one
SMILESO=C1NC(c2ccccc2)(C(F)(F)C(=O)c2cc(Cl)cc(Cl)c2)c2ccccc21
InChIInChI=1S/C22H13Cl2F2NO2/c23-15-10-13(11-16(24)12-15)19(28)22(25,26)21(14-6-2-1-3-7-14)18-9-5-4-8-17(18)20(29)27-21/h1-12H,(H,27,29)
InChIKeyJOYMRRMGCWVAER-UHFFFAOYSA-N
XLogP5.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.25
LogP ≤ 55.50
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
3,5-dichloro-N-(6,6,6-trifluoro-2-methyl-5-phenylhexan-2-yl)benzamide
CID 162407656
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-(3-chlorophenyl)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-2H-isoindol-1-one
CID 162410834
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-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one?
The IUPAC name of 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one (CID 162410843) is 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one.
What is the SMILES notation for 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one?
The canonical SMILES for 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one is O=C1NC(c2ccccc2)(C(F)(F)C(=O)c2cc(Cl)cc(Cl)c2)c2ccccc21.
What is the InChIKey of 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one?
The InChIKey is JOYMRRMGCWVAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F2NO2/c23-15-10-13(11-16(24)12-15)19(28)22(25,26)21(14-6-2-1-3-7-14)18-9-5-4-8-17(18)20(29)27-21/h1-12H,(H,27,29).
What are the key properties of 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one?
3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one has a molecular weight of 432.25 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one is sourced from PubChem (CID 162410843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).