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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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).