2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one

C21H14BrCl2NO — CID 118601669

IUPAC2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(Cl)c2C(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1
InChIInChI=1S/C21H14BrCl2NO/c22-15-8-4-13(5-9-15)12-25-20(14-6-10-16(23)11-7-14)19-17(21(25)26)2-1-3-18(19)24/h1-11,20H,12H2
InChIKeySTCRMLAYVHMZKW-UHFFFAOYSA-N
MW447.16 g/mol
LogP6.50
Rot. Bonds3

About 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one

2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one (PubChem CID 118601669) has the molecular formula C21H14BrCl2NO and a molecular weight of 447.16 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one
PubChem CID118601669
Molecular FormulaC21H14BrCl2NO
Molecular Weight447.16 g/mol
Exact Mass444.96
IUPAC Name2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one
SMILESO=C1c2cccc(Cl)c2C(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1
InChIInChI=1S/C21H14BrCl2NO/c22-15-8-4-13(5-9-15)12-25-20(14-6-10-16(23)11-7-14)19-17(21(25)26)2-1-3-18(19)24/h1-11,20H,12H2
InChIKeySTCRMLAYVHMZKW-UHFFFAOYSA-N
XLogP6.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.16
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile
CID 118601663
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2-(4-bromophenyl)-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
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3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6-prop-1-en-2-yl-3H-isoindol-1-one
CID 175831742
(2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 94071969
2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one
CID 132543851
3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
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CID 6236425
4-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855587
(2R)-2-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94072981
4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857807

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one (CID 118601669) is 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one is O=C1c2cccc(Cl)c2C(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one?
The InChIKey is STCRMLAYVHMZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrCl2NO/c22-15-8-4-13(5-9-15)12-25-20(14-6-10-16(23)11-7-14)19-17(21(25)26)2-1-3-18(19)24/h1-11,20H,12H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one?
2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one has a molecular weight of 447.16 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one is sourced from PubChem (CID 118601669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).