5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde

C20H22BrNO — CID 174526588

IUPAC5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1cc(Br)cc2c1C(C=O)N(Cc1ccc(C(C)C)cc1)C2
InChIInChI=1S/C20H22BrNO/c1-13(2)16-6-4-15(5-7-16)10-22-11-17-9-18(21)8-14(3)20(17)19(22)12-23/h4-9,12-13,19H,10-11H2,1-3H3
InChIKeyWOZSXRRZHNUPGI-UHFFFAOYSA-N
MW372.31 g/mol
LogP5.14
Rot. Bonds4

About 5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde

5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526588) has the molecular formula C20H22BrNO and a molecular weight of 372.31 g/mol. Its IUPAC name is 5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526588
Molecular FormulaC20H22BrNO
Molecular Weight372.31 g/mol
Exact Mass371.09
IUPAC Name5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1cc(Br)cc2c1C(C=O)N(Cc1ccc(C(C)C)cc1)C2
InChIInChI=1S/C20H22BrNO/c1-13(2)16-6-4-15(5-7-16)10-22-11-17-9-18(21)8-14(3)20(17)19(22)12-23/h4-9,12-13,19H,10-11H2,1-3H3
InChIKeyWOZSXRRZHNUPGI-UHFFFAOYSA-N
XLogP5.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.31
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
6-Bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174050557
6-Bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174050821
5-Bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174526590
5-Bromo-2-[(2-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539870
5-Bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539929
5-bromo-7-methyl-2-[(4-methylphenyl)methyl]-3H-isoindol-1-one
CID 57949493
5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-isoindol-1-one
CID 57949527
5-bromo-2-[(4-ethylphenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949585
2-(4-Bromo-2,6-dimethylphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetaldehyde
CID 87575327
2-(4-Bromo-3-methylphenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284837
2-[4,7-Dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 118412811

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174526588) is 5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is Cc1cc(Br)cc2c1C(C=O)N(Cc1ccc(C(C)C)cc1)C2.
What is the InChIKey of 5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is WOZSXRRZHNUPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO/c1-13(2)16-6-4-15(5-7-16)10-22-11-17-9-18(21)8-14(3)20(17)19(22)12-23/h4-9,12-13,19H,10-11H2,1-3H3.
What are the key properties of 5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde?
5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 372.31 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).