(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C21H21NO3 — CID 108937601

IUPAC(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3C)OC2=O)cc1C(C)C
InChIInChI=1S/C21H21NO3/c1-13(2)17-11-15(9-10-19(17)24-4)12-18-21(23)25-20(22-18)16-8-6-5-7-14(16)3/h5-13H,1-4H3/b18-12+
InChIKeyZRKQBDFYSXHSAX-LDADJPATSA-N
MW335.40 g/mol
LogP4.47
Rot. Bonds4

About (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 108937601) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID108937601
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3C)OC2=O)cc1C(C)C
InChIInChI=1S/C21H21NO3/c1-13(2)17-11-15(9-10-19(17)24-4)12-18-21(23)25-20(22-18)16-8-6-5-7-14(16)3/h5-13H,1-4H3/b18-12+
InChIKeyZRKQBDFYSXHSAX-LDADJPATSA-N
XLogP4.47
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.47
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-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 56689330
[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667791
(4Z)-2-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
(4Z)-2-(2-methylphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 5399618
(4E)-2-(2-fluorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937214
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668128
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 5399614
(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667798
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 2243834
(4Z)-4-[[4-[(2-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668016
(4Z)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667911

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 108937601) is (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(c3ccccc3C)OC2=O)cc1C(C)C.
What is the InChIKey of (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is ZRKQBDFYSXHSAX-LDADJPATSA-N. The full InChI is InChI=1S/C21H21NO3/c1-13(2)17-11-15(9-10-19(17)24-4)12-18-21(23)25-20(22-18)16-8-6-5-7-14(16)3/h5-13H,1-4H3/b18-12+.
What are the key properties of (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 335.40 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 108937601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).