4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate

C17H9NO4 — CID 20695320

IUPAC4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate
SMILESO=C(OC#CC#COC(=O)c1ccncc1)c1ccccc1
InChIInChI=1S/C17H9NO4/c19-16(14-6-2-1-3-7-14)21-12-4-5-13-22-17(20)15-8-10-18-11-9-15/h1-3,6-11H
InChIKeyWLQXGSRICNSDTI-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.02
Rot. Bonds2

About 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate

4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate (PubChem CID 20695320) has the molecular formula C17H9NO4 and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate.

Molecular Properties

Compound Name4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate
PubChem CID20695320
Molecular FormulaC17H9NO4
Molecular Weight291.26 g/mol
Exact Mass291.05
IUPAC Name4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate
SMILESO=C(OC#CC#COC(=O)c1ccncc1)c1ccccc1
InChIInChI=1S/C17H9NO4/c19-16(14-6-2-1-3-7-14)21-12-4-5-13-22-17(20)15-8-10-18-11-9-15/h1-3,6-11H
InChIKeyWLQXGSRICNSDTI-UHFFFAOYSA-N
XLogP2.02
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate;dipyridin-4-yldiazene
CID 160763613
2-trimethylsilylethynyl benzoate
CID 22376413
[[phenyl(pyridin-4-yl)methylidene]amino] benzoate
CID 3506400
benzamide;pyridine-4-carboxamide
CID 175267661
benzhydryl pyridine-4-carboxylate
CID 891439
3-aminoprop-1-ynyl benzoate
CID 90271975
pyridine-4-carboxylic acid;triphenylstannane
CID 174749949
tris(phenyl(pyridin-4-yl)methanone);trichlororuthenium
CID 4004269
[(E)-2-pyridin-4-ylethenyl] benzoate
CID 22438748
2-cyclopropylethynyl benzoate
CID 140535940
2-benzamidoethyl pyridine-4-carboxylate
CID 2174536
phenyl(pyridin-4-yl)methanone;pyridine-4-carbonitrile
CID 67912656

Frequently Asked Questions

What is the IUPAC name of 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate?
The IUPAC name of 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate (CID 20695320) is 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate.
What is the SMILES notation for 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate?
The canonical SMILES for 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate is O=C(OC#CC#COC(=O)c1ccncc1)c1ccccc1.
What is the InChIKey of 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate?
The InChIKey is WLQXGSRICNSDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO4/c19-16(14-6-2-1-3-7-14)21-12-4-5-13-22-17(20)15-8-10-18-11-9-15/h1-3,6-11H.
What are the key properties of 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate?
4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate has a molecular weight of 291.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate is sourced from PubChem (CID 20695320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).