[(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

C38H50N2O12 — CID 122208567

IUPAC[(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
SMILESC#Cc1cc(/N=N/c2cc(C#C)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c2)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c1
InChIInChI=1S/C38H50N2O12/c1-7-31-21-33(37(41)51-29(3)27-49-19-17-47-15-13-45-11-9-43-5)25-35(23-31)39-40-36-24-32(8-2)22-34(26-36)38(42)52-30(4)28-50-20-18-48-16-14-46-12-10-44-6/h1-2,21-26,29-30H,9-20,27-28H2,3-6H3/b40-39+/t29-,30-/m0/s1
InChIKeyIBQWUHQHWQPTQQ-YIUSLUKASA-N
MW726.82 g/mol
LogP4.55
Rot. Bonds28

About [(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

[(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 (PubChem CID 122208567) has the molecular formula C38H50N2O12 and a molecular weight of 726.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID122208567
Molecular FormulaC38H50N2O12
Molecular Weight726.82 g/mol
Exact Mass726.34
IUPAC Name[(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
SMILESC#Cc1cc(/N=N/c2cc(C#C)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c2)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c1
InChIInChI=1S/C38H50N2O12/c1-7-31-21-33(37(41)51-29(3)27-49-19-17-47-15-13-45-11-9-43-5)25-35(23-31)39-40-36-24-32(8-2)22-34(26-36)38(42)52-30(4)28-50-20-18-48-16-14-46-12-10-44-6/h1-2,21-26,29-30H,9-20,27-28H2,3-6H3/b40-39+/t29-,30-/m0/s1
InChIKeyIBQWUHQHWQPTQQ-YIUSLUKASA-N
XLogP4.55
TPSA151.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.82
LogP ≤ 54.55
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(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
[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate
CID 132965727
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923
1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate
CID 82830079
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-ethynyl-5-[(4-methoxyphenyl)iminomethyl]benzoate
CID 102377709
1-propoxypropan-2-yl 3,5-dinitrobenzoate
CID 139608518
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
furan-2,5-dione;1-methoxy-2-(2-methoxyethoxy)ethane
CID 175402804
[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-azido-5-[4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]benzoate
CID 102520018
1-methoxypropan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 113363691
[5-ethynyl-3-(hydroxymethyl)-2-[2-(2-methoxyethoxy)ethoxy]phenyl]methanol
CID 102421816
methyl 3-ethynyl-5-(propylsulfonylamino)benzoate
CID 167752440

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#Cc1cc(/N=N/c2cc(C#C)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c2)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c1.
What is the InChIKey of [(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?
The InChIKey is IBQWUHQHWQPTQQ-YIUSLUKASA-N. The full InChI is InChI=1S/C38H50N2O12/c1-7-31-21-33(37(41)51-29(3)27-49-19-17-47-15-13-45-11-9-43-5)25-35(23-31)39-40-36-24-32(8-2)22-34(26-36)38(42)52-30(4)28-50-20-18-48-16-14-46-12-10-44-6/h1-2,21-26,29-30H,9-20,27-28H2,3-6H3/b40-39+/t29-,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 726.82 g/mol, XLogP of 4.55, 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-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate is sourced from PubChem (CID 122208567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).