[3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C21H17NO4 — CID 3331268

IUPAC[3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C=C2N=C(C=Cc3ccc(C)cc3)OC2=O)c1
InChIInChI=1S/C21H17NO4/c1-14-6-8-16(9-7-14)10-11-20-22-19(21(24)26-20)13-17-4-3-5-18(12-17)25-15(2)23/h3-13H,1-2H3
InChIKeyFWKDEHXHNUUJGJ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.93
Rot. Bonds4

About [3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 3331268) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is [3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID3331268
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name[3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C=C2N=C(C=Cc3ccc(C)cc3)OC2=O)c1
InChIInChI=1S/C21H17NO4/c1-14-6-8-16(9-7-14)10-11-20-22-19(21(24)26-20)13-17-4-3-5-18(12-17)25-15(2)23/h3-13H,1-2H3
InChIKeyFWKDEHXHNUUJGJ-UHFFFAOYSA-N
XLogP3.93
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[(Z)-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6088782
(4Z)-4-[(4-methylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6143864
4-benzylidene-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5056373
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 6952346
[3-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6513235
[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 2263953
4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5218050
[3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 34086596
N-[4-[(Z)-[5-oxo-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 6272529
[3-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 9052597
[3-[(Z)-[2-(2-bromo-4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6525739
[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666704

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 3331268) is [3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CC(=O)Oc1cccc(C=C2N=C(C=Cc3ccc(C)cc3)OC2=O)c1.
What is the InChIKey of [3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is FWKDEHXHNUUJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-14-6-8-16(9-7-14)10-11-20-22-19(21(24)26-20)13-17-4-3-5-18(12-17)25-15(2)23/h3-13H,1-2H3.
What are the key properties of [3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 347.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 3331268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).