[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate

C34H48Br2N2O12 — CID 122208566

IUPAC[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate
SMILESCOCCOCCOCCOC[C@H](C)OC(=O)c1cc(Br)cc(/N=N/c2cc(Br)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c2)c1
InChIInChI=1S/C34H48Br2N2O12/c1-25(23-47-15-13-45-11-9-43-7-5-41-3)49-33(39)27-17-29(35)21-31(19-27)37-38-32-20-28(18-30(36)22-32)34(40)50-26(2)24-48-16-14-46-12-10-44-8-6-42-4/h17-22,25-26H,5-16,23-24H2,1-4H3/b38-37+/t25-,26-/m0/s1
InChIKeyIIMGBQZMJNHJQE-UVWAJLQYSA-N
MW836.57 g/mol
LogP6.11
Rot. Bonds28

About [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate

[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate (PubChem CID 122208566) has the molecular formula C34H48Br2N2O12 and a molecular weight of 836.57 g/mol. Its IUPAC name is [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate
PubChem CID122208566
Molecular FormulaC34H48Br2N2O12
Molecular Weight836.57 g/mol
Exact Mass834.16
IUPAC Name[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate
SMILESCOCCOCCOCCOC[C@H](C)OC(=O)c1cc(Br)cc(/N=N/c2cc(Br)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c2)c1
InChIInChI=1S/C34H48Br2N2O12/c1-25(23-47-15-13-45-11-9-43-7-5-41-3)49-33(39)27-17-29(35)21-31(19-27)37-38-32-20-28(18-30(36)22-32)34(40)50-26(2)24-48-16-14-46-12-10-44-8-6-42-4/h17-22,25-26H,5-16,23-24H2,1-4H3/b38-37+/t25-,26-/m0/s1
InChIKeyIIMGBQZMJNHJQE-UVWAJLQYSA-N
XLogP6.11
TPSA151.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate
CID 122208567
[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate
CID 132965727
1-propoxypropan-2-yl 3,5-dinitrobenzoate
CID 139608518
1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate
CID 82830079
1-ethoxypropan-2-yl acetate;1-methoxy-2-(2-methoxyethoxy)ethane
CID 158068416
2-(2-methoxyethoxy)ethyl 3-bromo-5-chlorosulfonylbenzoate
CID 104567910
3,5-dibromo-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 103908083
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
1-methoxypropan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 113363691
1-pentoxypropan-2-yl 4-hydroxybenzoate
CID 14512064
1-ethoxypropan-2-yl 2-amino-4-bromobenzoate
CID 103488997
1-ethoxypropan-2-yl 2-amino-5-bromobenzoate
CID 103489075

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate?
The IUPAC name of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate (CID 122208566) is [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate.
What is the SMILES notation for [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate?
The canonical SMILES for [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate is COCCOCCOCCOC[C@H](C)OC(=O)c1cc(Br)cc(/N=N/c2cc(Br)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c2)c1.
What is the InChIKey of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate?
The InChIKey is IIMGBQZMJNHJQE-UVWAJLQYSA-N. The full InChI is InChI=1S/C34H48Br2N2O12/c1-25(23-47-15-13-45-11-9-43-7-5-41-3)49-33(39)27-17-29(35)21-31(19-27)37-38-32-20-28(18-30(36)22-32)34(40)50-26(2)24-48-16-14-46-12-10-44-8-6-42-4/h17-22,25-26H,5-16,23-24H2,1-4H3/b38-37+/t25-,26-/m0/s1.
What are the key properties of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate?
[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate has a molecular weight of 836.57 g/mol, XLogP of 6.11, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate is sourced from PubChem (CID 122208566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).