1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone

C20H22BrNO — CID 158580353

IUPAC1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone
SMILESCC(=O)C1c2cccc(Br)c2CN1Cc1c(C)cc(C)cc1C
InChIInChI=1S/C20H22BrNO/c1-12-8-13(2)17(14(3)9-12)10-22-11-18-16(20(22)15(4)23)6-5-7-19(18)21/h5-9,20H,10-11H2,1-4H3
InChIKeySXZGRWLBEQZOPM-UHFFFAOYSA-N
MW372.31 g/mol
LogP5.02
Rot. Bonds3

About 1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone

1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone (PubChem CID 158580353) has the molecular formula C20H22BrNO and a molecular weight of 372.31 g/mol. Its IUPAC name is 1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone
PubChem CID158580353
Molecular FormulaC20H22BrNO
Molecular Weight372.31 g/mol
Exact Mass371.09
IUPAC Name1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone
SMILESCC(=O)C1c2cccc(Br)c2CN1Cc1c(C)cc(C)cc1C
InChIInChI=1S/C20H22BrNO/c1-12-8-13(2)17(14(3)9-12)10-22-11-18-16(20(22)15(4)23)6-5-7-19(18)21/h5-9,20H,10-11H2,1-4H3
InChIKeySXZGRWLBEQZOPM-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.31
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone?
The IUPAC name of 1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone (CID 158580353) is 1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone?
The canonical SMILES for 1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone is CC(=O)C1c2cccc(Br)c2CN1Cc1c(C)cc(C)cc1C.
What is the InChIKey of 1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone?
The InChIKey is SXZGRWLBEQZOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO/c1-12-8-13(2)17(14(3)9-12)10-22-11-18-16(20(22)15(4)23)6-5-7-19(18)21/h5-9,20H,10-11H2,1-4H3.
What are the key properties of 1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone?
1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone has a molecular weight of 372.31 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone is sourced from PubChem (CID 158580353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).