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

C16H12N2O3 — CID 56689174

IUPAC(4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
SMILESCOc1ccccc1C1=N/C(=C/c2ccncc2)C(=O)O1
InChIInChI=1S/C16H12N2O3/c1-20-14-5-3-2-4-12(14)15-18-13(16(19)21-15)10-11-6-8-17-9-7-11/h2-10H,1H3/b13-10+
InChIKeyWMLRQWIWSBZAET-JLHYYAGUSA-N
MW280.28 g/mol
LogP2.43
Rot. Bonds3

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

(4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 56689174) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is (4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
PubChem CID56689174
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name(4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
SMILESCOc1ccccc1C1=N/C(=C/c2ccncc2)C(=O)O1
InChIInChI=1S/C16H12N2O3/c1-20-14-5-3-2-4-12(14)15-18-13(16(19)21-15)10-11-6-8-17-9-7-11/h2-10H,1H3/b13-10+
InChIKeyWMLRQWIWSBZAET-JLHYYAGUSA-N
XLogP2.43
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.43
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

4-[(4-fluorophenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 3617505
(4Z)-2-(2-methoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6952327
4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 5292990
4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 6924900
4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2896918
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313747
(4E)-4-[(2,5-dimethylphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2687709
(4E)-2-pyridin-4-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936738
(4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 2202841
(4Z)-2-(2-methoxyphenyl)-4-(quinoxalin-2-ylmethylidene)-1,3-oxazol-5-one
CID 9052309
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313737

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one (CID 56689174) is (4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one is COc1ccccc1C1=N/C(=C/c2ccncc2)C(=O)O1.
What is the InChIKey of (4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is WMLRQWIWSBZAET-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-20-14-5-3-2-4-12(14)15-18-13(16(19)21-15)10-11-6-8-17-9-7-11/h2-10H,1H3/b13-10+.
What are the key properties of (4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 280.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 56689174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).