(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one

C19H18N2O3 — CID 108936456

IUPAC(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one
SMILESCN(C)c1ccc(/C=C2/N=C(COc3ccccc3)OC2=O)cc1
InChIInChI=1S/C19H18N2O3/c1-21(2)15-10-8-14(9-11-15)12-17-19(22)24-18(20-17)13-23-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b17-12+
InChIKeyPIUZRTZSFDWHKQ-SFQUDFHCSA-N
MW322.36 g/mol
LogP3.13
Rot. Bonds5

About (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one (PubChem CID 108936456) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one
PubChem CID108936456
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one
SMILESCN(C)c1ccc(/C=C2/N=C(COc3ccccc3)OC2=O)cc1
InChIInChI=1S/C19H18N2O3/c1-21(2)15-10-8-14(9-11-15)12-17-19(22)24-18(20-17)13-23-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b17-12+
InChIKeyPIUZRTZSFDWHKQ-SFQUDFHCSA-N
XLogP3.13
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108936440
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methylphenyl)ethyl]-1,3-oxazol-5-one
CID 108936444
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(3-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936454
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(2-phenoxyethyl)-1H-imidazol-5-one
CID 136894131
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 743940
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one
CID 108937264
(4E)-2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936289
4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 155277952
4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 5099786
(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(2-phenoxyethyl)-1,3-oxazol-5-one
CID 108936590
(4Z)-2-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 66811912
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one (CID 108936456) is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one is CN(C)c1ccc(/C=C2/N=C(COc3ccccc3)OC2=O)cc1.
What is the InChIKey of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one?
The InChIKey is PIUZRTZSFDWHKQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-21(2)15-10-8-14(9-11-15)12-17-19(22)24-18(20-17)13-23-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b17-12+.
What are the key properties of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one?
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one has a molecular weight of 322.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(phenoxymethyl)-1,3-oxazol-5-one is sourced from PubChem (CID 108936456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).