3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one

C22H12Cl2F3NO2 — CID 162410846

IUPAC3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one
SMILESO=C1NC(c2ccc(F)cc2)(C(F)(F)C(=O)c2cc(Cl)cc(Cl)c2)c2ccccc21
InChIInChI=1S/C22H12Cl2F3NO2/c23-14-9-12(10-15(24)11-14)19(29)22(26,27)21(13-5-7-16(25)8-6-13)18-4-2-1-3-17(18)20(30)28-21/h1-11H,(H,28,30)
InChIKeyXSUHVSMVUNROPY-UHFFFAOYSA-N
MW450.24 g/mol
LogP5.64
Rot. Bonds4

About 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one

3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one (PubChem CID 162410846) has the molecular formula C22H12Cl2F3NO2 and a molecular weight of 450.24 g/mol. Its IUPAC name is 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one.

Molecular Properties

Compound Name3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one
PubChem CID162410846
Molecular FormulaC22H12Cl2F3NO2
Molecular Weight450.24 g/mol
Exact Mass449.02
IUPAC Name3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one
SMILESO=C1NC(c2ccc(F)cc2)(C(F)(F)C(=O)c2cc(Cl)cc(Cl)c2)c2ccccc21
InChIInChI=1S/C22H12Cl2F3NO2/c23-14-9-12(10-15(24)11-14)19(29)22(26,27)21(13-5-7-16(25)8-6-13)18-4-2-1-3-17(18)20(30)28-21/h1-11H,(H,28,30)
InChIKeyXSUHVSMVUNROPY-UHFFFAOYSA-N
XLogP5.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.24
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one with MolForge

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Related Compounds

3'-chlorospiro[2H-isoindole-3,11'-5a,9a-dihydrobenzo[b]fluorene]-1,5',10'-trione
CID 171348398
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-(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
3-[1,1-difluoro-2-(4-fluorophenyl)-2-oxoethyl]-3-phenyl-2H-isoindol-1-one
CID 162410837
3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one
CID 162410839

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one?
The IUPAC name of 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one (CID 162410846) is 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one.
What is the SMILES notation for 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one?
The canonical SMILES for 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one is O=C1NC(c2ccc(F)cc2)(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-(4-fluorophenyl)-2H-isoindol-1-one?
The InChIKey is XSUHVSMVUNROPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2F3NO2/c23-14-9-12(10-15(24)11-14)19(29)22(26,27)21(13-5-7-16(25)8-6-13)18-4-2-1-3-17(18)20(30)28-21/h1-11H,(H,28,30).
What are the key properties of 3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one?
3-[2-(3,5-dichlorophenyl)-1,1-difluoro-2-oxoethyl]-3-(4-fluorophenyl)-2H-isoindol-1-one has a molecular weight of 450.24 g/mol, XLogP of 5.64, 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-(4-fluorophenyl)-2H-isoindol-1-one is sourced from PubChem (CID 162410846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).