diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate

C23H24N4O5 — CID 59994125

IUPACdiethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate
SMILESCCOC(=O)C(CCCOc1ccc2cc(-c3n[nH]nc3C#N)ccc2c1)C(=O)OCC
InChIInChI=1S/C23H24N4O5/c1-3-30-22(28)19(23(29)31-4-2)6-5-11-32-18-10-9-15-12-17(8-7-16(15)13-18)21-20(14-24)25-27-26-21/h7-10,12-13,19H,3-6,11H2,1-2H3,(H,25,26,27)
InChIKeyULWSBTLIRYIMOX-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.40
Rot. Bonds10

About diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate

diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate (PubChem CID 59994125) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate
PubChem CID59994125
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Namediethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate
SMILESCCOC(=O)C(CCCOc1ccc2cc(-c3n[nH]nc3C#N)ccc2c1)C(=O)OCC
InChIInChI=1S/C23H24N4O5/c1-3-30-22(28)19(23(29)31-4-2)6-5-11-32-18-10-9-15-12-17(8-7-16(15)13-18)21-20(14-24)25-27-26-21/h7-10,12-13,19H,3-6,11H2,1-2H3,(H,25,26,27)
InChIKeyULWSBTLIRYIMOX-UHFFFAOYSA-N
XLogP3.40
TPSA127.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.40
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-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate?
The IUPAC name of diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate (CID 59994125) is diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate?
The canonical SMILES for diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate is CCOC(=O)C(CCCOc1ccc2cc(-c3n[nH]nc3C#N)ccc2c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate?
The InChIKey is ULWSBTLIRYIMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-3-30-22(28)19(23(29)31-4-2)6-5-11-32-18-10-9-15-12-17(8-7-16(15)13-18)21-20(14-24)25-27-26-21/h7-10,12-13,19H,3-6,11H2,1-2H3,(H,25,26,27).
What are the key properties of diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate?
diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate has a molecular weight of 436.47 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate is sourced from PubChem (CID 59994125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).