tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol

C27H38BrI2NO6 — CID 157282265

IUPACtert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol
SMILESCC(C)(C)OC(=O)CCCOc1ccc(I)cc1.CC(C)(C)OC(=O)NCCBr.Oc1ccc(I)cc1
InChIInChI=1S/C14H19IO3.C7H14BrNO2.C6H5IO/c1-14(2,3)18-13(16)5-4-10-17-12-8-6-11(15)7-9-12;1-7(2,3)11-6(10)9-5-4-8;7-5-1-3-6(8)4-2-5/h6-9H,4-5,10H2,1-3H3;4-5H2,1-3H3,(H,9,10);1-4,8H
InChIKeyAZUNWVZISNWAGW-UHFFFAOYSA-N
MW806.31 g/mol
LogP7.69
Rot. Bonds7

About tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol

tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol (PubChem CID 157282265) has the molecular formula C27H38BrI2NO6 and a molecular weight of 806.31 g/mol. Its IUPAC name is tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol.

Molecular Properties

Compound Nametert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol
PubChem CID157282265
Molecular FormulaC27H38BrI2NO6
Molecular Weight806.31 g/mol
Exact Mass805.00
IUPAC Nametert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol
SMILESCC(C)(C)OC(=O)CCCOc1ccc(I)cc1.CC(C)(C)OC(=O)NCCBr.Oc1ccc(I)cc1
InChIInChI=1S/C14H19IO3.C7H14BrNO2.C6H5IO/c1-14(2,3)18-13(16)5-4-10-17-12-8-6-11(15)7-9-12;1-7(2,3)11-6(10)9-5-4-8;7-5-1-3-6(8)4-2-5/h6-9H,4-5,10H2,1-3H3;4-5H2,1-3H3,(H,9,10);1-4,8H
InChIKeyAZUNWVZISNWAGW-UHFFFAOYSA-N
XLogP7.69
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.31
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
6-bromopyridin-3-ol;tert-butyl 4-bromobutanoate;tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]butanoate
CID 159823301
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[[4-[[4-(3-bromopropoxy)phenyl]diazenyl]benzoyl]amino]ethyl]carbamate
CID 44606146
tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane
CID 157090125
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 4-[4-(4-iodophenyl)phenoxy]butanoate
CID 43378252
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane
CID 170714957
tert-butyl 4-(4-cyclopropylphenoxy)butanoate
CID 163225140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol?
The IUPAC name of tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol (CID 157282265) is tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol.
What is the SMILES notation for tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol?
The canonical SMILES for tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol is CC(C)(C)OC(=O)CCCOc1ccc(I)cc1.CC(C)(C)OC(=O)NCCBr.Oc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol?
The InChIKey is AZUNWVZISNWAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO3.C7H14BrNO2.C6H5IO/c1-14(2,3)18-13(16)5-4-10-17-12-8-6-11(15)7-9-12;1-7(2,3)11-6(10)9-5-4-8;7-5-1-3-6(8)4-2-5/h6-9H,4-5,10H2,1-3H3;4-5H2,1-3H3,(H,9,10);1-4,8H.
What are the key properties of tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol?
tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol has a molecular weight of 806.31 g/mol, XLogP of 7.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromoethyl)carbamate;tert-butyl 4-(4-iodophenoxy)butanoate;4-iodophenol is sourced from PubChem (CID 157282265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).