1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione

C30H28N4O5 — CID 139494843

IUPAC1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCOCCOCCOCCn1cc(-c2ccc3ccc4cccc5ccc2c3c45)nn1
InChIInChI=1S/C30H28N4O5/c35-27-10-11-28(36)34(27)13-15-38-17-19-39-18-16-37-14-12-33-20-26(31-32-33)24-8-6-23-5-4-21-2-1-3-22-7-9-25(24)30(23)29(21)22/h1-11,20H,12-19H2
InChIKeyITVWDZUZXFXYLC-UHFFFAOYSA-N
MW524.58 g/mol
LogP3.82
Rot. Bonds13

About 1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione

1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione (PubChem CID 139494843) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
PubChem CID139494843
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCOCCOCCOCCn1cc(-c2ccc3ccc4cccc5ccc2c3c45)nn1
InChIInChI=1S/C30H28N4O5/c35-27-10-11-28(36)34(27)13-15-38-17-19-39-18-16-37-14-12-33-20-26(31-32-33)24-8-6-23-5-4-21-2-1-3-22-7-9-25(24)30(23)29(21)22/h1-11,20H,12-19H2
InChIKeyITVWDZUZXFXYLC-UHFFFAOYSA-N
XLogP3.82
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione (CID 139494843) is 1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCOCCOCCOCCn1cc(-c2ccc3ccc4cccc5ccc2c3c45)nn1.
What is the InChIKey of 1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione?
The InChIKey is ITVWDZUZXFXYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c35-27-10-11-28(36)34(27)13-15-38-17-19-39-18-16-37-14-12-33-20-26(31-32-33)24-8-6-23-5-4-21-2-1-3-22-7-9-25(24)30(23)29(21)22/h1-11,20H,12-19H2.
What are the key properties of 1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione?
1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione has a molecular weight of 524.58 g/mol, XLogP of 3.82, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-(4-pyren-1-yltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 139494843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).