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

C22H23NO3 — CID 108937617

IUPAC(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(CCc3ccccc3)OC2=O)cc1C(C)C
InChIInChI=1S/C22H23NO3/c1-15(2)18-13-17(9-11-20(18)25-3)14-19-22(24)26-21(23-19)12-10-16-7-5-4-6-8-16/h4-9,11,13-15H,10,12H2,1-3H3/b19-14+
InChIKeyTWTPMZFOEIDRJP-XMHGGMMESA-N
MW349.43 g/mol
LogP4.75
Rot. Bonds6

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

(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one (PubChem CID 108937617) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
PubChem CID108937617
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(CCc3ccccc3)OC2=O)cc1C(C)C
InChIInChI=1S/C22H23NO3/c1-15(2)18-13-17(9-11-20(18)25-3)14-19-22(24)26-21(23-19)12-10-16-7-5-4-6-8-16/h4-9,11,13-15H,10,12H2,1-3H3/b19-14+
InChIKeyTWTPMZFOEIDRJP-XMHGGMMESA-N
XLogP4.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.75
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-methoxy-3-methylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937231
(4E)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one
CID 108937737
(4E)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108937235
(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 108937601
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937580
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one
CID 108936590
(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2-[2-(2-fluorophenyl)ethyl]-1,3-oxazol-5-one
CID 108937187
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
(4E)-4-[(4-chlorophenyl)methylidene]-2-[2-(2-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936396
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937437
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[2-(4-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936298
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936500

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one (CID 108937617) is (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(CCc3ccccc3)OC2=O)cc1C(C)C.
What is the InChIKey of (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one?
The InChIKey is TWTPMZFOEIDRJP-XMHGGMMESA-N. The full InChI is InChI=1S/C22H23NO3/c1-15(2)18-13-17(9-11-20(18)25-3)14-19-22(24)26-21(23-19)12-10-16-7-5-4-6-8-16/h4-9,11,13-15H,10,12H2,1-3H3/b19-14+.
What are the key properties of (4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one?
(4E)-4-[(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(2-phenylethyl)-1,3-oxazol-5-one has a molecular weight of 349.43 g/mol, XLogP of 4.75, 6 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-phenylethyl)-1,3-oxazol-5-one is sourced from PubChem (CID 108937617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).