tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate

C32H42INO4Si — CID 53474073

IUPACtert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCOc1ccc(I)cc1
InChIInChI=1S/C32H42INO4Si/c1-31(2,3)38-30(35)34(23-25-36-27-20-18-26(33)19-21-27)22-13-24-37-39(32(4,5)6,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h7-12,14-21H,13,22-25H2,1-6H3
InChIKeyWVHQXOSIBHNHFL-UHFFFAOYSA-N
MW659.68 g/mol
LogP6.87
Rot. Bonds11

About tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate

tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate (PubChem CID 53474073) has the molecular formula C32H42INO4Si and a molecular weight of 659.68 g/mol. Its IUPAC name is tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
PubChem CID53474073
Molecular FormulaC32H42INO4Si
Molecular Weight659.68 g/mol
Exact Mass659.19
IUPAC Nametert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCOc1ccc(I)cc1
InChIInChI=1S/C32H42INO4Si/c1-31(2,3)38-30(35)34(23-25-36-27-20-18-26(33)19-21-27)22-13-24-37-39(32(4,5)6,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h7-12,14-21H,13,22-25H2,1-6H3
InChIKeyWVHQXOSIBHNHFL-UHFFFAOYSA-N
XLogP6.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.68
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-but-3-enyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
CID 71489209
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 67097763
tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[4-hydroxy-4-[(1R,4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexyl]butyl]carbamate
CID 57327216
ethyl (E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoate;(E)-4-[2-(4-iodophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbut-2-enoic acid
CID 157444600
2-bromo-1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]phenyl]ethanone
CID 87439861
2-(4-bromophenoxy)ethoxy-tert-butyl-diphenylsilane
CID 91800510
benzyl 5-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 123263699
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
tert-butyl N-[(E)-4-[2-hydroxyethyl(methyl)amino]-4-oxobut-2-enyl]-N-[2-(4-iodophenoxy)ethyl]carbamate;(E)-N-(2-hydroxyethyl)-7-(4-iodophenoxy)-N-methylhept-2-enamide
CID 158357919
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
tert-butyl-(5-iodopentoxy)-diphenylsilane
CID 10003991
tert-butyl-(10-iododecoxy)-diphenylsilane
CID 10994946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate (CID 53474073) is tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate is CC(C)(C)OC(=O)N(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCOc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate?
The InChIKey is WVHQXOSIBHNHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42INO4Si/c1-31(2,3)38-30(35)34(23-25-36-27-20-18-26(33)19-21-27)22-13-24-37-39(32(4,5)6,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h7-12,14-21H,13,22-25H2,1-6H3.
What are the key properties of tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate?
tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate has a molecular weight of 659.68 g/mol, XLogP of 6.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-N-[2-(4-iodophenoxy)ethyl]carbamate is sourced from PubChem (CID 53474073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).