[2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone

C26H16N2O2 — CID 138974890

IUPAC[2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1ccccc1C#Cc1ccccc1C(=O)c1ccncc1
InChIInChI=1S/C26H16N2O2/c29-25(21-11-15-27-16-12-21)23-7-3-1-5-19(23)9-10-20-6-2-4-8-24(20)26(30)22-13-17-28-18-14-22/h1-8,11-18H
InChIKeyXILCKXXFLOVOHZ-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.34
Rot. Bonds4

About [2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone

[2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone (PubChem CID 138974890) has the molecular formula C26H16N2O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is [2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone
PubChem CID138974890
Molecular FormulaC26H16N2O2
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Name[2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1ccccc1C#Cc1ccccc1C(=O)c1ccncc1
InChIInChI=1S/C26H16N2O2/c29-25(21-11-15-27-16-12-21)23-7-3-1-5-19(23)9-10-20-6-2-4-8-24(20)26(30)22-13-17-28-18-14-22/h1-8,11-18H
InChIKeyXILCKXXFLOVOHZ-UHFFFAOYSA-N
XLogP4.34
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Benzoylpyridine
CID 26731
10,10-Bis(4-pyridinylmethyl)-9(10H)-anthracenone
CID 656732
(4-Fluorophenyl)(pyridin-4-yl)methanone
CID 7023019
(2E,6E)-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 6018993
Ethanedione, di-3-pyridinyl-
CID 260384
2-Isoquinolinium-2-yl-1-phenylethan-1-one bromide
CID 2794851
Dmp-543
CID 9887884
1-Phenyl-2-(4-pyridinyl)ethanone
CID 287104
(2Z,6E)-4-methyl-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 16188433
1,5-Diphenyl-3-(pyridin-4-yl)pentane-1,5-dione
CID 219448
4-Methyl-2,6-bis(3-pyridinylmethylene)cyclohexanone
CID 1587345
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone?
The IUPAC name of [2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone (CID 138974890) is [2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone is O=C(c1ccncc1)c1ccccc1C#Cc1ccccc1C(=O)c1ccncc1.
What is the InChIKey of [2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone?
The InChIKey is XILCKXXFLOVOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2/c29-25(21-11-15-27-16-12-21)23-7-3-1-5-19(23)9-10-20-6-2-4-8-24(20)26(30)22-13-17-28-18-14-22/h1-8,11-18H.
What are the key properties of [2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone?
[2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone has a molecular weight of 388.43 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone is sourced from PubChem (CID 138974890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).