2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C26H39Br2NO2 — CID 118412938

IUPAC2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESCCCCCCCCC(CCCCCC)CN1Cc2c(Br)ccc(Br)c2C1C(=O)C=O
InChIInChI=1S/C26H39Br2NO2/c1-3-5-7-9-10-12-14-20(13-11-8-6-4-2)17-29-18-21-22(27)15-16-23(28)25(21)26(29)24(31)19-30/h15-16,19-20,26H,3-14,17-18H2,1-2H3
InChIKeyCKQOYHOUWUQPCU-UHFFFAOYSA-N
MW557.41 g/mol
LogP8.17
Rot. Bonds16

About 2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 118412938) has the molecular formula C26H39Br2NO2 and a molecular weight of 557.41 g/mol. Its IUPAC name is 2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID118412938
Molecular FormulaC26H39Br2NO2
Molecular Weight557.41 g/mol
Exact Mass555.13
IUPAC Name2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESCCCCCCCCC(CCCCCC)CN1Cc2c(Br)ccc(Br)c2C1C(=O)C=O
InChIInChI=1S/C26H39Br2NO2/c1-3-5-7-9-10-12-14-20(13-11-8-6-4-2)17-29-18-21-22(27)15-16-23(28)25(21)26(29)24(31)19-30/h15-16,19-20,26H,3-14,17-18H2,1-2H3
InChIKeyCKQOYHOUWUQPCU-UHFFFAOYSA-N
XLogP8.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.41
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4,7-Dibromo-2-(2-ethyloctyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 118412811
2-(4,7-Dibromo-2-octyl-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
CID 118412937
5-Bromo-2-cyclohexyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174498266
7-Bromo-2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526547
2-Benzyl-7-bromo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526565
5-Bromo-7-methyl-2-[(4-propan-2-ylphenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526588
2-Benzyl-5-bromo-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539985
4-Bromo-2-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174643248
6-Bromo-2-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174652335
5-Bromo-2-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174652351
2-[2-(3-Bromo-2,2-dimethylpropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174701722
2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174722966

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 118412938) is 2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is CCCCCCCCC(CCCCCC)CN1Cc2c(Br)ccc(Br)c2C1C(=O)C=O.
What is the InChIKey of 2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is CKQOYHOUWUQPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39Br2NO2/c1-3-5-7-9-10-12-14-20(13-11-8-6-4-2)17-29-18-21-22(27)15-16-23(28)25(21)26(29)24(31)19-30/h15-16,19-20,26H,3-14,17-18H2,1-2H3.
What are the key properties of 2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 557.41 g/mol, XLogP of 8.17, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dibromo-2-(2-hexyldecyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 118412938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).