5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate

C19H18NO4- — CID 138971133

IUPAC5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate
SMILESCCOC(=O)C(C(=C=C([O-])OC)c1ccccc1)c1ccccn1
InChIInChI=1S/C19H19NO4/c1-3-24-19(22)18(16-11-7-8-12-20-16)15(13-17(21)23-2)14-9-5-4-6-10-14/h4-12,18,21H,3H2,1-2H3/p-1
InChIKeyDCOJCKCLXCKSDO-UHFFFAOYSA-M
MW324.36 g/mol
LogP2.26
Rot. Bonds6

About 5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate

5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate (PubChem CID 138971133) has the molecular formula C19H18NO4- and a molecular weight of 324.36 g/mol. Its IUPAC name is 5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate.

Molecular Properties

Compound Name5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate
PubChem CID138971133
Molecular FormulaC19H18NO4-
Molecular Weight324.36 g/mol
Exact Mass324.12
IUPAC Name5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate
SMILESCCOC(=O)C(C(=C=C([O-])OC)c1ccccc1)c1ccccn1
InChIInChI=1S/C19H19NO4/c1-3-24-19(22)18(16-11-7-8-12-20-16)15(13-17(21)23-2)14-9-5-4-6-10-14/h4-12,18,21H,3H2,1-2H3/p-1
InChIKeyDCOJCKCLXCKSDO-UHFFFAOYSA-M
XLogP2.26
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenyl-2-pyridin-2-ylacetate
CID 10752615
[4-(3-ethoxy-3-oxo-2-pyridin-2-ylpropanoyl)phenyl]methanesulfinic acid
CID 70866426
ethyl (2S,3R)-2-amino-3-hydroxy-3-pyridin-2-ylpropanoate
CID 124510790
ethyl N-(dipyridin-2-ylmethyl)carbamate
CID 162768521
ethyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]acetate
CID 81401759
ethyl 2-[[phenyl(pyridin-2-yl)methyl]amino]acetate
CID 60681847
ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401378
methyl 2-pyridin-2-yl-3-sulfanylpropanoate
CID 117241525
ethyl 2-formamido-3-hydroxy-3-pyridin-2-ylpropanoate
CID 66207149
ethyl 3-pyridin-2-yl-3-thiophen-3-ylpropanoate
CID 11021653
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate
CID 12814273

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate?
The IUPAC name of 5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate (CID 138971133) is 5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate.
What is the SMILES notation for 5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate?
The canonical SMILES for 5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate is CCOC(=O)C(C(=C=C([O-])OC)c1ccccc1)c1ccccn1.
What is the InChIKey of 5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate?
The InChIKey is DCOJCKCLXCKSDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19NO4/c1-3-24-19(22)18(16-11-7-8-12-20-16)15(13-17(21)23-2)14-9-5-4-6-10-14/h4-12,18,21H,3H2,1-2H3/p-1.
What are the key properties of 5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate?
5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate has a molecular weight of 324.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-methoxy-5-oxo-3-phenyl-4-pyridin-2-ylpenta-1,2-dien-1-olate is sourced from PubChem (CID 138971133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).