3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one

C22H14ClF2NO2 — CID 162410839

IUPAC3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one
SMILESO=C1NC(c2ccccc2)(C(F)(F)C(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H14ClF2NO2/c23-16-12-10-14(11-13-16)19(27)22(24,25)21(15-6-2-1-3-7-15)18-9-5-4-8-17(18)20(28)26-21/h1-13H,(H,26,28)
InChIKeyPQRPZSMOJLPZCQ-UHFFFAOYSA-N
MW397.81 g/mol
LogP4.85
Rot. Bonds4

About 3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one

3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one (PubChem CID 162410839) has the molecular formula C22H14ClF2NO2 and a molecular weight of 397.81 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one
PubChem CID162410839
Molecular FormulaC22H14ClF2NO2
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Name3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one
SMILESO=C1NC(c2ccccc2)(C(F)(F)C(=O)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H14ClF2NO2/c23-16-12-10-14(11-13-16)19(27)22(24,25)21(15-6-2-1-3-7-15)18-9-5-4-8-17(18)20(28)26-21/h1-13H,(H,26,28)
InChIKeyPQRPZSMOJLPZCQ-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-(1,1-difluoro-2-oxo-2-phenylethyl)-3-phenyl-2H-isoindol-1-one
CID 162410824
3-(4-chlorophenyl)-3-methoxy-2H-isoindol-1-one
CID 5222390
4-(1,1-difluoro-2-oxo-2-phenylethyl)-4-hydroxynaphthalen-1-one
CID 135028525
N-[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]acetamide
CID 95561425
3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one
CID 156695080
2-benzoyl-2-phenyl-1,3-dihydroquinazolin-4-one;dichlorozinc
CID 45050017
1-(4-chlorophenyl)-2-methyl-2-phenylpropan-1-one
CID 43160394
4-chloro(13C)benzoic acid
CID 66995527
1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-2,2-difluoroethanone
CID 162413949
4-chlorobenzoic acid;fluoromethane
CID 174932068
3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one
CID 86685938
4-chloro-N-[(4R)-2,5-dioxo-1-phenyl-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 42559353

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one (CID 162410839) is 3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one is O=C1NC(c2ccccc2)(C(F)(F)C(=O)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one?
The InChIKey is PQRPZSMOJLPZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2NO2/c23-16-12-10-14(11-13-16)19(27)22(24,25)21(15-6-2-1-3-7-15)18-9-5-4-8-17(18)20(28)26-21/h1-13H,(H,26,28).
What are the key properties of 3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one?
3-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-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-[2-(4-chlorophenyl)-1,1-difluoro-2-oxoethyl]-3-phenyl-2H-isoindol-1-one is sourced from PubChem (CID 162410839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).