2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one

C24H27NO4 — CID 5179654

IUPAC2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(C=C2N=C(c3ccc(C(C)(C)C)cc3)OC2=O)c(OCC)c1
InChIInChI=1S/C24H27NO4/c1-6-27-19-13-10-17(21(15-19)28-7-2)14-20-23(26)29-22(25-20)16-8-11-18(12-9-16)24(3,4)5/h8-15H,6-7H2,1-5H3
InChIKeyWUVJTWWJYBEESE-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.13
Rot. Bonds6

About 2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one

2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 5179654) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID5179654
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(C=C2N=C(c3ccc(C(C)(C)C)cc3)OC2=O)c(OCC)c1
InChIInChI=1S/C24H27NO4/c1-6-27-19-13-10-17(21(15-19)28-7-2)14-20-23(26)29-22(25-20)16-8-11-18(12-9-16)24(3,4)5/h8-15H,6-7H2,1-5H3
InChIKeyWUVJTWWJYBEESE-UHFFFAOYSA-N
XLogP5.13
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.13
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

(4Z)-2-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353076
2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3107322
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126011904
[5-ethoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6991610
[5-ethoxy-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3913856
(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1020366
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 97353715
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740848
(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 2647754
2-(4-tert-butylphenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3351746
(4E)-2-(4-tert-butylphenyl)-4-(quinolin-4-ylmethylidene)-1,3-oxazol-5-one
CID 155172246

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 5179654) is 2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(C=C2N=C(c3ccc(C(C)(C)C)cc3)OC2=O)c(OCC)c1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is WUVJTWWJYBEESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-6-27-19-13-10-17(21(15-19)28-7-2)14-20-23(26)29-22(25-20)16-8-11-18(12-9-16)24(3,4)5/h8-15H,6-7H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 393.48 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5179654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).