ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate

C18H19BrN2O3Se — CID 140693675

IUPACethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate
SMILES[C-]#[N+]c1cc(-c2nc(CBr)c(C(=O)OCC)[se]2)ccc1OCC(C)C
InChIInChI=1S/C18H19BrN2O3Se/c1-5-23-18(22)16-14(9-19)21-17(25-16)12-6-7-15(13(8-12)20-4)24-10-11(2)3/h6-8,11H,5,9-10H2,1-3H3
InChIKeyWZZPRTZZWACYJZ-UHFFFAOYSA-N
MW470.23 g/mol
LogP4.46
Rot. Bonds7

About ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate

ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate (PubChem CID 140693675) has the molecular formula C18H19BrN2O3Se and a molecular weight of 470.23 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate
PubChem CID140693675
Molecular FormulaC18H19BrN2O3Se
Molecular Weight470.23 g/mol
Exact Mass469.97
IUPAC Nameethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate
SMILES[C-]#[N+]c1cc(-c2nc(CBr)c(C(=O)OCC)[se]2)ccc1OCC(C)C
InChIInChI=1S/C18H19BrN2O3Se/c1-5-23-18(22)16-14(9-19)21-17(25-16)12-6-7-15(13(8-12)20-4)24-10-11(2)3/h6-8,11H,5,9-10H2,1-3H3
InChIKeyWZZPRTZZWACYJZ-UHFFFAOYSA-N
XLogP4.46
TPSA52.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 58567961
ethyl 2-(4-hydroxy-3-isocyanophenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 140693700
sodium;ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 162231521
diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate
CID 22146246
2-[3-isocyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole
CID 147848797
ethyl 2-(3-bromo-4-chlorophenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 141349034
2-[2-hydroxyethyl(methyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 155771492
ethyl 2-(3-bromo-4-hydroxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 140693694
3-[butyl(methyl)amino]propyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate;2-[methyl(propyl)amino]ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 160728392
2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride
CID 162246746
[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 168841382
3,4,5-trihydroxy-6-[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]oxyoxane-2-carboxylic acid
CID 75534965

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate?
The IUPAC name of ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate (CID 140693675) is ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate?
The canonical SMILES for ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate is [C-]#[N+]c1cc(-c2nc(CBr)c(C(=O)OCC)[se]2)ccc1OCC(C)C.
What is the InChIKey of ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate?
The InChIKey is WZZPRTZZWACYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3Se/c1-5-23-18(22)16-14(9-19)21-17(25-16)12-6-7-15(13(8-12)20-4)24-10-11(2)3/h6-8,11H,5,9-10H2,1-3H3.
What are the key properties of ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate?
ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate has a molecular weight of 470.23 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-2-[3-isocyano-4-(2-methylpropoxy)phenyl]-1,3-selenazole-5-carboxylate is sourced from PubChem (CID 140693675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).