tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate

C34H40O8S — CID 123339946

IUPACtert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCOc1ccc2c(Oc3ccc(OCCOCCOCCOCC(=O)OC(C)(C)C)cc3)c(-c3ccc(C)cc3)sc2c1
InChIInChI=1S/C34H40O8S/c1-24-6-8-25(9-7-24)33-32(29-15-14-28(36-5)22-30(29)43-33)41-27-12-10-26(11-13-27)40-21-20-38-17-16-37-18-19-39-23-31(35)42-34(2,3)4/h6-15,22H,16-21,23H2,1-5H3
InChIKeyIWQFOKYPFBPDPS-UHFFFAOYSA-N
MW608.75 g/mol
LogP7.45
Rot. Bonds16

About tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 123339946) has the molecular formula C34H40O8S and a molecular weight of 608.75 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID123339946
Molecular FormulaC34H40O8S
Molecular Weight608.75 g/mol
Exact Mass608.24
IUPAC Nametert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCOc1ccc2c(Oc3ccc(OCCOCCOCCOCC(=O)OC(C)(C)C)cc3)c(-c3ccc(C)cc3)sc2c1
InChIInChI=1S/C34H40O8S/c1-24-6-8-25(9-7-24)33-32(29-15-14-28(36-5)22-30(29)43-33)41-27-12-10-26(11-13-27)40-21-20-38-17-16-37-18-19-39-23-31(35)42-34(2,3)4/h6-15,22H,16-21,23H2,1-5H3
InChIKeyIWQFOKYPFBPDPS-UHFFFAOYSA-N
XLogP7.45
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate with MolForge

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Related Compounds

2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]acetaldehyde
CID 135278449
tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
CID 140899173
tert-butyl (E)-3-[4-[[2-(3,5-dimethylphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 90343094
[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone
CID 15550458
3-(4-bromophenoxy)-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 86730652
tert-butyl 4-[4-[[2-(4-chlorophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]piperazine-1-carboxylate
CID 169268417
2-[2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid;2-[2-[2-[2-[4-[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid;2-[2-[2-[2-[4-[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 159376514
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
[5-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]methanol
CID 86730671
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol
CID 59943699
1-[2-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate (CID 123339946) is tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate is COc1ccc2c(Oc3ccc(OCCOCCOCCOCC(=O)OC(C)(C)C)cc3)c(-c3ccc(C)cc3)sc2c1.
What is the InChIKey of tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is IWQFOKYPFBPDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O8S/c1-24-6-8-25(9-7-24)33-32(29-15-14-28(36-5)22-30(29)43-33)41-27-12-10-26(11-13-27)40-21-20-38-17-16-37-18-19-39-23-31(35)42-34(2,3)4/h6-15,22H,16-21,23H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 608.75 g/mol, XLogP of 7.45, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-[4-[[6-methoxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 123339946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).