4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate

C19H14NO5- — CID 9313498

IUPAC4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCCOc1ccc(C2=N/C(=C\c3ccc(C(=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C19H15NO5/c1-2-24-15-9-7-13(8-10-15)17-20-16(19(23)25-17)11-12-3-5-14(6-4-12)18(21)22/h3-11H,2H2,1H3,(H,21,22)/p-1/b16-11-
InChIKeyOSJUDKDAHIMAAR-WJDWOHSUSA-M
MW336.32 g/mol
LogP1.79
Rot. Bonds5

About 4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate

4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (PubChem CID 9313498) has the molecular formula C19H14NO5- and a molecular weight of 336.32 g/mol. Its IUPAC name is 4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
PubChem CID9313498
Molecular FormulaC19H14NO5-
Molecular Weight336.32 g/mol
Exact Mass336.09
IUPAC Name4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
SMILESCCOc1ccc(C2=N/C(=C\c3ccc(C(=O)[O-])cc3)C(=O)O2)cc1
InChIInChI=1S/C19H15NO5/c1-2-24-15-9-7-13(8-10-15)17-20-16(19(23)25-17)11-12-3-5-14(6-4-12)18(21)22/h3-11H,2H2,1H3,(H,21,22)/p-1/b16-11-
InChIKeyOSJUDKDAHIMAAR-WJDWOHSUSA-M
XLogP1.79
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740848
4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2395365
4-[(E)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2395362
4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 9313562
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 126015479
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015286
2-[4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetamide
CID 92964181
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
(4Z)-2-(4-ethoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052250
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
(4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6040423

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The IUPAC name of 4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate (CID 9313498) is 4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate.
What is the SMILES notation for 4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The canonical SMILES for 4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is CCOc1ccc(C2=N/C(=C\c3ccc(C(=O)[O-])cc3)C(=O)O2)cc1.
What is the InChIKey of 4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
The InChIKey is OSJUDKDAHIMAAR-WJDWOHSUSA-M. The full InChI is InChI=1S/C19H15NO5/c1-2-24-15-9-7-13(8-10-15)17-20-16(19(23)25-17)11-12-3-5-14(6-4-12)18(21)22/h3-11H,2H2,1H3,(H,21,22)/p-1/b16-11-.
What are the key properties of 4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate?
4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate has a molecular weight of 336.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate is sourced from PubChem (CID 9313498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).