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

C21H14BrCl2NO — CID 51349566

IUPAC2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
SMILESO=C1c2ccccc2C(Cl)(c2ccc(Cl)cc2)N1Cc1cccc(Br)c1
InChIInChI=1S/C21H14BrCl2NO/c22-16-5-3-4-14(12-16)13-25-20(26)18-6-1-2-7-19(18)21(25,24)15-8-10-17(23)11-9-15/h1-12H,13H2
InChIKeyDSXASFPPFYHYAI-UHFFFAOYSA-N
MW447.16 g/mol
LogP6.20
Rot. Bonds3

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

2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one (PubChem CID 51349566) has the molecular formula C21H14BrCl2NO and a molecular weight of 447.16 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
PubChem CID51349566
Molecular FormulaC21H14BrCl2NO
Molecular Weight447.16 g/mol
Exact Mass444.96
IUPAC Name2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
SMILESO=C1c2ccccc2C(Cl)(c2ccc(Cl)cc2)N1Cc1cccc(Br)c1
InChIInChI=1S/C21H14BrCl2NO/c22-16-5-3-4-14(12-16)13-25-20(26)18-6-1-2-7-19(18)21(25,24)15-8-10-17(23)11-9-15/h1-12H,13H2
InChIKeyDSXASFPPFYHYAI-UHFFFAOYSA-N
XLogP6.20
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 ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one (CID 51349566) is 2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one is O=C1c2ccccc2C(Cl)(c2ccc(Cl)cc2)N1Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one?
The InChIKey is DSXASFPPFYHYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrCl2NO/c22-16-5-3-4-14(12-16)13-25-20(26)18-6-1-2-7-19(18)21(25,24)15-8-10-17(23)11-9-15/h1-12H,13H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one?
2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one has a molecular weight of 447.16 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one is sourced from PubChem (CID 51349566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).