(4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

C17H14N2O3 — CID 108935909

IUPAC(4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESCOc1ccc(CC2=N/C(=C/c3cccnc3)C(=O)O2)cc1
InChIInChI=1S/C17H14N2O3/c1-21-14-6-4-12(5-7-14)10-16-19-15(17(20)22-16)9-13-3-2-8-18-11-13/h2-9,11H,10H2,1H3/b15-9+
InChIKeyJYMVOSZKARQTGZ-OQLLNIDSSA-N
MW294.31 g/mol
LogP2.63
Rot. Bonds4

About (4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

(4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 108935909) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
PubChem CID108935909
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESCOc1ccc(CC2=N/C(=C/c3cccnc3)C(=O)O2)cc1
InChIInChI=1S/C17H14N2O3/c1-21-14-6-4-12(5-7-14)10-16-19-15(17(20)22-16)9-13-3-2-8-18-11-13/h2-9,11H,10H2,1H3/b15-9+
InChIKeyJYMVOSZKARQTGZ-OQLLNIDSSA-N
XLogP2.63
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936289
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108936440
2-(3-methoxyphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3257062
(4E)-4-[(5-fluoro-2-methoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108937321
(4E)-2-[(3,4-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937736
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 108935913
(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108936708
2-[2-(2-methoxyphenyl)ethenyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3302589
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270
(4E)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[(4-fluorophenyl)methyl]-1,3-oxazol-5-one
CID 108937130
(4E)-2-benzyl-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936056

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (CID 108935909) is (4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is COc1ccc(CC2=N/C(=C/c3cccnc3)C(=O)O2)cc1.
What is the InChIKey of (4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is JYMVOSZKARQTGZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-21-14-6-4-12(5-7-14)10-16-19-15(17(20)22-16)9-13-3-2-8-18-11-13/h2-9,11H,10H2,1H3/b15-9+.
What are the key properties of (4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 294.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 108935909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).