benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate

C25H31BrINO4 — CID 171078353

IUPACbenzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate
SMILESCN(CC(C)(C)COCC(C)(C(=O)CBr)c1cccc(I)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31BrINO4/c1-24(2,16-28(4)23(30)32-15-19-9-6-5-7-10-19)17-31-18-25(3,22(29)14-26)20-11-8-12-21(27)13-20/h5-13H,14-18H2,1-4H3
InChIKeyDROIVLOXFQWESN-UHFFFAOYSA-N
MW616.33 g/mol
LogP5.82
Rot. Bonds11

About benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate

benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate (PubChem CID 171078353) has the molecular formula C25H31BrINO4 and a molecular weight of 616.33 g/mol. Its IUPAC name is benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate
PubChem CID171078353
Molecular FormulaC25H31BrINO4
Molecular Weight616.33 g/mol
Exact Mass615.05
IUPAC Namebenzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate
SMILESCN(CC(C)(C)COCC(C)(C(=O)CBr)c1cccc(I)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31BrINO4/c1-24(2,16-28(4)23(30)32-15-19-9-6-5-7-10-19)17-31-18-25(3,22(29)14-26)20-11-8-12-21(27)13-20/h5-13H,14-18H2,1-4H3
InChIKeyDROIVLOXFQWESN-UHFFFAOYSA-N
XLogP5.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.33
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
CID 176798952
benzyl N-[2-[3-(3-iodophenyl)-3-methyl-4-oxopentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078084
benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate
CID 171076338
benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078568
benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078512
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate
CID 171076997
benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate
CID 171078217
benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate
CID 171078650
tert-butyl 2-(3-iodophenyl)-2-methyl-5-oxo-6-phenylmethoxyhexanoate
CID 176852582
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062
9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile
CID 171078454

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate (CID 171078353) is benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate is CN(CC(C)(C)COCC(C)(C(=O)CBr)c1cccc(I)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate?
The InChIKey is DROIVLOXFQWESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrINO4/c1-24(2,16-28(4)23(30)32-15-19-9-6-5-7-10-19)17-31-18-25(3,22(29)14-26)20-11-8-12-21(27)13-20/h5-13H,14-18H2,1-4H3.
What are the key properties of benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate?
benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate has a molecular weight of 616.33 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate is sourced from PubChem (CID 171078353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).