(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one

C21H21NO3 — CID 108936490

IUPAC(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
SMILESCCOc1cccc(/C=C2/N=C(CCc3ccccc3C)OC2=O)c1
InChIInChI=1S/C21H21NO3/c1-3-24-18-10-6-8-16(13-18)14-19-21(23)25-20(22-19)12-11-17-9-5-4-7-15(17)2/h4-10,13-14H,3,11-12H2,1-2H3/b19-14+
InChIKeyWPDOTBQTWSAQOF-XMHGGMMESA-N
MW335.40 g/mol
LogP4.32
Rot. Bonds6

About (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one

(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one (PubChem CID 108936490) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
PubChem CID108936490
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
SMILESCCOc1cccc(/C=C2/N=C(CCc3ccccc3C)OC2=O)c1
InChIInChI=1S/C21H21NO3/c1-3-24-18-10-6-8-16(13-18)14-19-21(23)25-20(22-19)12-11-17-9-5-4-7-15(17)2/h4-10,13-14H,3,11-12H2,1-2H3/b19-14+
InChIKeyWPDOTBQTWSAQOF-XMHGGMMESA-N
XLogP4.32
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.32
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-ethoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936500
(4E)-2-[2-(2-methylphenyl)ethyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 108935913
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936444
4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875487
(4E)-2-[2-(4-fluorophenyl)ethyl]-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936270
(4Z)-4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 6091516
(4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126078689
(4E)-4-[(3-ethyl-4-methoxyphenyl)methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108937580
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-methyl-1H-imidazol-5-one
CID 136894136
(4Z)-2-[2-(2-methoxyphenyl)ethyl]-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936034
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[2-(furan-2-yl)ethyl]-1,3-oxazol-5-one
CID 108936523
(4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 97433511

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one (CID 108936490) is (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one is CCOc1cccc(/C=C2/N=C(CCc3ccccc3C)OC2=O)c1.
What is the InChIKey of (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one?
The InChIKey is WPDOTBQTWSAQOF-XMHGGMMESA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-24-18-10-6-8-16(13-18)14-19-21(23)25-20(22-19)12-11-17-9-5-4-7-15(17)2/h4-10,13-14H,3,11-12H2,1-2H3/b19-14+.
What are the key properties of (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one?
(4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one has a molecular weight of 335.40 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethoxyphenyl)methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one is sourced from PubChem (CID 108936490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).