4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene

C27H17N5O4 — CID 160763613

IUPAC4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene
SMILESO=C(OC#CC#COC(=O)c1ccncc1)c1ccccc1.c1cc(/N=N/c2ccncc2)ccn1
InChIInChI=1S/C17H9NO4.C10H8N4/c19-16(14-6-2-1-3-7-14)21-12-4-5-13-22-17(20)15-8-10-18-11-9-15;1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-3,6-11H;1-8H/b;14-13+
InChIKeyRYJVSCYXVZJZHE-SLTJUJPSSA-N
MW475.46 g/mol
LogP4.91
Rot. Bonds4

About 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene

4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene (PubChem CID 160763613) has the molecular formula C27H17N5O4 and a molecular weight of 475.46 g/mol. Its IUPAC name is 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene.

Molecular Properties

Compound Name4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene
PubChem CID160763613
Molecular FormulaC27H17N5O4
Molecular Weight475.46 g/mol
Exact Mass475.13
IUPAC Name4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene
SMILESO=C(OC#CC#COC(=O)c1ccncc1)c1ccccc1.c1cc(/N=N/c2ccncc2)ccn1
InChIInChI=1S/C17H9NO4.C10H8N4/c19-16(14-6-2-1-3-7-14)21-12-4-5-13-22-17(20)15-8-10-18-11-9-15;1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-3,6-11H;1-8H/b;14-13+
InChIKeyRYJVSCYXVZJZHE-SLTJUJPSSA-N
XLogP4.91
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene?
The IUPAC name of 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene (CID 160763613) is 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene.
What is the SMILES notation for 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene?
The canonical SMILES for 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene is O=C(OC#CC#COC(=O)c1ccncc1)c1ccccc1.c1cc(/N=N/c2ccncc2)ccn1.
What is the InChIKey of 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene?
The InChIKey is RYJVSCYXVZJZHE-SLTJUJPSSA-N. The full InChI is InChI=1S/C17H9NO4.C10H8N4/c19-16(14-6-2-1-3-7-14)21-12-4-5-13-22-17(20)15-8-10-18-11-9-15;1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-3,6-11H;1-8H/b;14-13+.
What are the key properties of 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene?
4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene has a molecular weight of 475.46 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene is sourced from PubChem (CID 160763613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).