tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate

C19H23NO2Se — CID 100962863

IUPACtert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate
SMILESCN(C)c1ccc([Se]c2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C19H23NO2Se/c1-19(2,3)22-18(21)14-6-10-16(11-7-14)23-17-12-8-15(9-13-17)20(4)5/h6-13H,1-5H3
InChIKeyXKNILTFMJZEVJM-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate

tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate (PubChem CID 100962863) has the molecular formula C19H23NO2Se and a molecular weight of 376.36 g/mol. Its IUPAC name is tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate
PubChem CID100962863
Molecular FormulaC19H23NO2Se
Molecular Weight376.36 g/mol
Exact Mass377.09
IUPAC Nametert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate
SMILESCN(C)c1ccc([Se]c2ccc(C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C19H23NO2Se/c1-19(2,3)22-18(21)14-6-10-16(11-7-14)23-17-12-8-15(9-13-17)20(4)5/h6-13H,1-5H3
InChIKeyXKNILTFMJZEVJM-UHFFFAOYSA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(dimethylcarbamoyl)benzoate
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CID 134129739
[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005383
tert-butyl 4-[2-[methoxy(methyl)amino]-2-oxoethyl]benzoate
CID 59331582
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
CID 162139404
CID 162139404
[4-[1-[4-(dimethylamino)phenyl]-2-methyl-1-oxopropan-2-yl]oxy-2-methylbutan-2-yl] 4-(dimethylamino)benzoate
CID 123948310
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(hydroxyamino)benzoate
CID 45089836
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate?
The IUPAC name of tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate (CID 100962863) is tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate.
What is the SMILES notation for tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate?
The canonical SMILES for tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate is CN(C)c1ccc([Se]c2ccc(C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate?
The InChIKey is XKNILTFMJZEVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2Se/c1-19(2,3)22-18(21)14-6-10-16(11-7-14)23-17-12-8-15(9-13-17)20(4)5/h6-13H,1-5H3.
What are the key properties of tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate?
tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate has a molecular weight of 376.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(dimethylamino)phenyl]selanylbenzoate is sourced from PubChem (CID 100962863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).