4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

C21H17NO4 — CID 2933283

IUPAC4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESC#CCOc1ccc(C=C2C(=O)ON=C2c2ccccc2)cc1OCC
InChIInChI=1S/C21H17NO4/c1-3-12-25-18-11-10-15(14-19(18)24-4-2)13-17-20(22-26-21(17)23)16-8-6-5-7-9-16/h1,5-11,13-14H,4,12H2,2H3
InChIKeyKJFINNGFUSDIDS-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.44
Rot. Bonds6

About 4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 2933283) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID2933283
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESC#CCOc1ccc(C=C2C(=O)ON=C2c2ccccc2)cc1OCC
InChIInChI=1S/C21H17NO4/c1-3-12-25-18-11-10-15(14-19(18)24-4-2)13-17-20(22-26-21(17)23)16-8-6-5-7-9-16/h1,5-11,13-14H,4,12H2,2H3
InChIKeyKJFINNGFUSDIDS-UHFFFAOYSA-N
XLogP3.44
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 685684
(4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085190
(4Z)-4-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679281
2-[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]acetonitrile
CID 50884504
4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2938970
(4Z)-4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2170699
4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2934765
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126095625
(4E)-3-phenyl-4-[(3-propoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 126095349
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126088336
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126093737
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5085457

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (CID 2933283) is 4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is C#CCOc1ccc(C=C2C(=O)ON=C2c2ccccc2)cc1OCC.
What is the InChIKey of 4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is KJFINNGFUSDIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-3-12-25-18-11-10-15(14-19(18)24-4-2)13-17-20(22-26-21(17)23)16-8-6-5-7-9-16/h1,5-11,13-14H,4,12H2,2H3.
What are the key properties of 4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 347.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 2933283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).