tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane

C38H59IN2O6Si2 — CID 157090125

IUPACtert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane
SMILESC#C[Si](C)(C)C.CC(C)(C)OC(=O)NCCCOc1ccc(C#C[Si](C)(C)C)cc1.CC(C)(C)OC(=O)NCCCOc1ccc(I)cc1
InChIInChI=1S/C19H29NO3Si.C14H20INO3.C5H10Si/c1-19(2,3)23-18(21)20-13-7-14-22-17-10-8-16(9-11-17)12-15-24(4,5)6;1-14(2,3)19-13(17)16-9-4-10-18-12-7-5-11(15)6-8-12;1-5-6(2,3)4/h8-11H,7,13-14H2,1-6H3,(H,20,21);5-8H,4,9-10H2,1-3H3,(H,16,17);1H,2-4H3
InChIKeyAEOJXDGYJMXWBR-UHFFFAOYSA-N
MW822.97 g/mol
LogP9.29
Rot. Bonds10

About tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane

tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane (PubChem CID 157090125) has the molecular formula C38H59IN2O6Si2 and a molecular weight of 822.97 g/mol. Its IUPAC name is tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane.

Molecular Properties

Compound Nametert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane
PubChem CID157090125
Molecular FormulaC38H59IN2O6Si2
Molecular Weight822.97 g/mol
Exact Mass822.30
IUPAC Nametert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane
SMILESC#C[Si](C)(C)C.CC(C)(C)OC(=O)NCCCOc1ccc(C#C[Si](C)(C)C)cc1.CC(C)(C)OC(=O)NCCCOc1ccc(I)cc1
InChIInChI=1S/C19H29NO3Si.C14H20INO3.C5H10Si/c1-19(2,3)23-18(21)20-13-7-14-22-17-10-8-16(9-11-17)12-15-24(4,5)6;1-14(2,3)19-13(17)16-9-4-10-18-12-7-5-11(15)6-8-12;1-5-6(2,3)4/h8-11H,7,13-14H2,1-6H3,(H,20,21);5-8H,4,9-10H2,1-3H3,(H,16,17);1H,2-4H3
InChIKeyAEOJXDGYJMXWBR-UHFFFAOYSA-N
XLogP9.29
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.97
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
S-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl] ethanethioate
CID 87773813
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
tert-butyl N-[2-[(5-iodo-3-pyridinyl)oxy]ethyl]carbamate
CID 145472703
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol
CID 157282265
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
methyl 2-methyl-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-3-(2-trimethylsilylethynyl)benzoate
CID 168869190
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane?
The IUPAC name of tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane (CID 157090125) is tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane.
What is the SMILES notation for tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane?
The canonical SMILES for tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane is C#C[Si](C)(C)C.CC(C)(C)OC(=O)NCCCOc1ccc(C#C[Si](C)(C)C)cc1.CC(C)(C)OC(=O)NCCCOc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane?
The InChIKey is AEOJXDGYJMXWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3Si.C14H20INO3.C5H10Si/c1-19(2,3)23-18(21)20-13-7-14-22-17-10-8-16(9-11-17)12-15-24(4,5)6;1-14(2,3)19-13(17)16-9-4-10-18-12-7-5-11(15)6-8-12;1-5-6(2,3)4/h8-11H,7,13-14H2,1-6H3,(H,20,21);5-8H,4,9-10H2,1-3H3,(H,16,17);1H,2-4H3.
What are the key properties of tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane?
tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane has a molecular weight of 822.97 g/mol, XLogP of 9.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane is sourced from PubChem (CID 157090125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).