diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate

C25H28N4O5 — CID 59994163

IUPACdiethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate
SMILESCCOC(=O)C(CCCCCOc1ccc2cc(-c3n[nH]nc3C#N)ccc2c1)C(=O)OCC
InChIInChI=1S/C25H28N4O5/c1-3-32-24(30)21(25(31)33-4-2)8-6-5-7-13-34-20-12-11-17-14-19(10-9-18(17)15-20)23-22(16-26)27-29-28-23/h9-12,14-15,21H,3-8,13H2,1-2H3,(H,27,28,29)
InChIKeyLXEPBBCUKGZVTR-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.18
Rot. Bonds12

About diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate

diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate (PubChem CID 59994163) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate
PubChem CID59994163
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Namediethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate
SMILESCCOC(=O)C(CCCCCOc1ccc2cc(-c3n[nH]nc3C#N)ccc2c1)C(=O)OCC
InChIInChI=1S/C25H28N4O5/c1-3-32-24(30)21(25(31)33-4-2)8-6-5-7-13-34-20-12-11-17-14-19(10-9-18(17)15-20)23-22(16-26)27-29-28-23/h9-12,14-15,21H,3-8,13H2,1-2H3,(H,27,28,29)
InChIKeyLXEPBBCUKGZVTR-UHFFFAOYSA-N
XLogP4.18
TPSA127.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate?
The IUPAC name of diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate (CID 59994163) is diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate.
What is the SMILES notation for diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate?
The canonical SMILES for diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate is CCOC(=O)C(CCCCCOc1ccc2cc(-c3n[nH]nc3C#N)ccc2c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate?
The InChIKey is LXEPBBCUKGZVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-3-32-24(30)21(25(31)33-4-2)8-6-5-7-13-34-20-12-11-17-14-19(10-9-18(17)15-20)23-22(16-26)27-29-28-23/h9-12,14-15,21H,3-8,13H2,1-2H3,(H,27,28,29).
What are the key properties of diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate?
diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate has a molecular weight of 464.52 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate is sourced from PubChem (CID 59994163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).