tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate

C28H34INO5S — CID 53474171

IUPACtert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate
SMILESCOc1ccc(COCCCN(CCOc2ccc(-c3ccc(I)s3)cc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H34INO5S/c1-28(2,3)35-27(31)30(16-5-18-33-20-21-6-10-23(32-4)11-7-21)17-19-34-24-12-8-22(9-13-24)25-14-15-26(29)36-25/h6-15H,5,16-20H2,1-4H3
InChIKeyLTPCZIMCKMGPOY-UHFFFAOYSA-N
MW623.55 g/mol
LogP7.25
Rot. Bonds12

About tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate

tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate (PubChem CID 53474171) has the molecular formula C28H34INO5S and a molecular weight of 623.55 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate
PubChem CID53474171
Molecular FormulaC28H34INO5S
Molecular Weight623.55 g/mol
Exact Mass623.12
IUPAC Nametert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate
SMILESCOc1ccc(COCCCN(CCOc2ccc(-c3ccc(I)s3)cc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H34INO5S/c1-28(2,3)35-27(31)30(16-5-18-33-20-21-6-10-23(32-4)11-7-21)17-19-34-24-12-8-22(9-13-24)25-14-15-26(29)36-25/h6-15H,5,16-20H2,1-4H3
InChIKeyLTPCZIMCKMGPOY-UHFFFAOYSA-N
XLogP7.25
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.55
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[3-(4-thiophen-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 44335430
tert-butyl N-[2-[4-[5-(11,11,12,12,13,13-hexafluoro-3-methyl-9-oxa-4-thiatricyclo[8.3.0.02,6]trideca-1(10),2,5-trien-5-yl)thiophen-2-yl]phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate
CID 53472917
4-Ethoxycarbonyl-2-[2-(2-thenyl)-phenoxymethyl]morpholine
CID 21482171
tert-butyl (2R)-2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001110
Tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001111
tert-butyl (2R)-2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001608
Tert-butyl 2-[[4-(4-thiophen-2-ylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001612
Tert-butyl 2-[2-[4-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate
CID 69731172
(R)-2-[4-(2-Thiophen-benzyl)-phenoxymethyl]-pyrrolidine 1-carboxylic acid tert-butyl ester
CID 86611563
3-[4-[2-[5-[2-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 90361828
[[4-[(2-Methylpropan-2-yl)oxy]phenyl]-phenylsulfanylmethyl] pyrrolidine-1-carboxylate
CID 90974596
Tert-butyl 2-[2-[4-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-2-thiophen-2-ylphenoxy]ethyl-methylamino]acetate
CID 91165831

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate (CID 53474171) is tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate is COc1ccc(COCCCN(CCOc2ccc(-c3ccc(I)s3)cc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate?
The InChIKey is LTPCZIMCKMGPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34INO5S/c1-28(2,3)35-27(31)30(16-5-18-33-20-21-6-10-23(32-4)11-7-21)17-19-34-24-12-8-22(9-13-24)25-14-15-26(29)36-25/h6-15H,5,16-20H2,1-4H3.
What are the key properties of tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate?
tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate has a molecular weight of 623.55 g/mol, XLogP of 7.25, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(5-iodothiophen-2-yl)phenoxy]ethyl]-N-[3-[(4-methoxyphenyl)methoxy]propyl]carbamate is sourced from PubChem (CID 53474171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).