(2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal

C16H14NO3+ — CID 134844372

IUPAC(2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal
SMILESO=C/C(=C/O)C(C(=O)c1ccccc1)[n+]1ccccc1
InChIInChI=1S/C16H13NO3/c18-11-14(12-19)15(17-9-5-2-6-10-17)16(20)13-7-3-1-4-8-13/h1-12,15H/p+1
InChIKeyXBOGTROBDOAIOF-UHFFFAOYSA-O
MW268.29 g/mol
LogP2.04
Rot. Bonds5

About (2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal

(2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal (PubChem CID 134844372) has the molecular formula C16H14NO3+ and a molecular weight of 268.29 g/mol. Its IUPAC name is (2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal.

Molecular Properties

Compound Name(2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal
PubChem CID134844372
Molecular FormulaC16H14NO3+
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name(2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal
SMILESO=C/C(=C/O)C(C(=O)c1ccccc1)[n+]1ccccc1
InChIInChI=1S/C16H13NO3/c18-11-14(12-19)15(17-9-5-2-6-10-17)16(20)13-7-3-1-4-8-13/h1-12,15H/p+1
InChIKeyXBOGTROBDOAIOF-UHFFFAOYSA-O
XLogP2.04
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione
CID 7119580
1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate
CID 14709348
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2S,3S)-3-(2-chlorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11846439
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
benzoic acid;formic acid
CID 175360098
benzoic acid;formic acid
CID 141027688
(2S,3R)-3-hydroxy-1,2,3-triphenylpropan-1-one
CID 46221169
benzene;benzoic acid;formic acid;hydrate
CID 141387822
3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile
CID 3334614
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
CID 11735641

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal?
The IUPAC name of (2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal (CID 134844372) is (2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal.
What is the SMILES notation for (2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal?
The canonical SMILES for (2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal is O=C/C(=C/O)C(C(=O)c1ccccc1)[n+]1ccccc1.
What is the InChIKey of (2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal?
The InChIKey is XBOGTROBDOAIOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13NO3/c18-11-14(12-19)15(17-9-5-2-6-10-17)16(20)13-7-3-1-4-8-13/h1-12,15H/p+1.
What are the key properties of (2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal?
(2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal has a molecular weight of 268.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal is sourced from PubChem (CID 134844372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).