1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione

C66H116N4O13 — CID 176852092

IUPAC1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
SMILESCCCCCCCCCCCCOc1cc(Cn2cc(COCCOCCOCCOCCOCCOCCOCCOCCN3C(=O)C=CC3=O)nn2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C66H116N4O13/c1-4-7-10-13-16-19-22-25-28-31-37-81-62-55-60(56-63(82-38-32-29-26-23-20-17-14-11-8-5-2)66(62)83-39-33-30-27-24-21-18-15-12-9-6-3)57-69-58-61(67-68-69)59-80-54-53-79-52-51-78-50-49-77-48-47-76-46-45-75-44-43-74-42-41-73-40-36-70-64(71)34-35-65(70)72/h34-35,55-56,58H,4-33,36-54,57,59H2,1-3H3
InChIKeyXMVOZGMKFDGKEL-UHFFFAOYSA-N
MW1173.67 g/mol
LogP13.78
Rot. Bonds64

About 1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione

1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione (PubChem CID 176852092) has the molecular formula C66H116N4O13 and a molecular weight of 1173.67 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
PubChem CID176852092
Molecular FormulaC66H116N4O13
Molecular Weight1173.67 g/mol
Exact Mass1172.85
IUPAC Name1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
SMILESCCCCCCCCCCCCOc1cc(Cn2cc(COCCOCCOCCOCCOCCOCCOCCOCCN3C(=O)C=CC3=O)nn2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C66H116N4O13/c1-4-7-10-13-16-19-22-25-28-31-37-81-62-55-60(56-63(82-38-32-29-26-23-20-17-14-11-8-5-2)66(62)83-39-33-30-27-24-21-18-15-12-9-6-3)57-69-58-61(67-68-69)59-80-54-53-79-52-51-78-50-49-77-48-47-76-46-45-75-44-43-74-42-41-73-40-36-70-64(71)34-35-65(70)72/h34-35,55-56,58H,4-33,36-54,57,59H2,1-3H3
InChIKeyXMVOZGMKFDGKEL-UHFFFAOYSA-N
XLogP13.78
TPSA169.62 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds64
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.67
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione (CID 176852092) is 1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione is CCCCCCCCCCCCOc1cc(Cn2cc(COCCOCCOCCOCCOCCOCCOCCOCCN3C(=O)C=CC3=O)nn2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione?
The InChIKey is XMVOZGMKFDGKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H116N4O13/c1-4-7-10-13-16-19-22-25-28-31-37-81-62-55-60(56-63(82-38-32-29-26-23-20-17-14-11-8-5-2)66(62)83-39-33-30-27-24-21-18-15-12-9-6-3)57-69-58-61(67-68-69)59-80-54-53-79-52-51-78-50-49-77-48-47-76-46-45-75-44-43-74-42-41-73-40-36-70-64(71)34-35-65(70)72/h34-35,55-56,58H,4-33,36-54,57,59H2,1-3H3.
What are the key properties of 1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione?
1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione has a molecular weight of 1173.67 g/mol, XLogP of 13.78, 64 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-[2-[2-[2-[2-[[1-[(3,4,5-tridodecoxyphenyl)methyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 176852092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).