(4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one

C20H21NO3 — CID 108936557

IUPAC(4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(/C=C2/N=C(CCc3ccco3)OC2=O)cc1
InChIInChI=1S/C20H21NO3/c1-20(2,3)15-8-6-14(7-9-15)13-17-19(22)24-18(21-17)11-10-16-5-4-12-23-16/h4-9,12-13H,10-11H2,1-3H3/b17-13+
InChIKeyWAVAQZGKXKWLAC-GHRIWEEISA-N
MW323.39 g/mol
LogP4.51
Rot. Bonds4

About (4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one

(4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one (PubChem CID 108936557) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one
PubChem CID108936557
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(/C=C2/N=C(CCc3ccco3)OC2=O)cc1
InChIInChI=1S/C20H21NO3/c1-20(2,3)15-8-6-14(7-9-15)13-17-19(22)24-18(21-17)11-10-16-5-4-12-23-16/h4-9,12-13H,10-11H2,1-3H3/b17-13+
InChIKeyWAVAQZGKXKWLAC-GHRIWEEISA-N
XLogP4.51
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one
CID 108936523
(4Z)-2-[2-(furan-2-yl)ethyl]-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937535
(4E)-2-[2-(furan-2-yl)ethyl]-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936228
(4Z)-2-butyl-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 155424545
(4E)-2-[2-(furan-2-yl)ethyl]-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 136893541
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
2-hexyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 163165382
2-decyl-4-[(4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 163139294
4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(furan-2-yl)ethyl]-1H-imidazol-5-one
CID 136894117
(4E)-4-[(4-bromophenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1H-imidazol-5-one
CID 136894687
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936444

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one (CID 108936557) is (4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one is CC(C)(C)c1ccc(/C=C2/N=C(CCc3ccco3)OC2=O)cc1.
What is the InChIKey of (4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one?
The InChIKey is WAVAQZGKXKWLAC-GHRIWEEISA-N. The full InChI is InChI=1S/C20H21NO3/c1-20(2,3)15-8-6-14(7-9-15)13-17-19(22)24-18(21-17)11-10-16-5-4-12-23-16/h4-9,12-13H,10-11H2,1-3H3/b17-13+.
What are the key properties of (4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one has a molecular weight of 323.39 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-tert-butylphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108936557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).