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

C21H20N2O3 — CID 155277952

IUPAC4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C/C2=NC(=Cc3ccc(N(C)C)cc3)C(=O)O2)cc1
InChIInChI=1S/C21H20N2O3/c1-23(2)17-9-4-16(5-10-17)14-19-21(24)26-20(22-19)13-8-15-6-11-18(25-3)12-7-15/h4-14H,1-3H3/b13-8+,19-14?
InChIKeyJDDQKJSCGGTBIZ-RLKNNEGJSA-N
MW348.40 g/mol
LogP3.77
Rot. Bonds5

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

4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one (PubChem CID 155277952) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
PubChem CID155277952
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C/C2=NC(=Cc3ccc(N(C)C)cc3)C(=O)O2)cc1
InChIInChI=1S/C21H20N2O3/c1-23(2)17-9-4-16(5-10-17)14-19-21(24)26-20(22-19)13-8-15-6-11-18(25-3)12-7-15/h4-14H,1-3H3/b13-8+,19-14?
InChIKeyJDDQKJSCGGTBIZ-RLKNNEGJSA-N
XLogP3.77
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.77
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-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 743940
(4E)-4-[(4-methoxyphenyl)methylidene]-2-[(E)-2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 6952346
4-[(4-chlorophenyl)methylidene]-2-[2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 4202958
4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 5099786
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 155277900
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(4-methoxyphenyl)methyl]-1,3-oxazol-5-one
CID 108936440
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[(Z)-2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 46368681
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6367904
(4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 5431461
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6534113
(4Z)-4-[(4-methylphenyl)methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 6143864
4-benzylidene-2-[2-(4-methylphenyl)ethenyl]-1,3-oxazol-5-one
CID 5056373

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one (CID 155277952) is 4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one is COc1ccc(/C=C/C2=NC(=Cc3ccc(N(C)C)cc3)C(=O)O2)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one?
The InChIKey is JDDQKJSCGGTBIZ-RLKNNEGJSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-23(2)17-9-4-16(5-10-17)14-19-21(24)26-20(22-19)13-8-15-6-11-18(25-3)12-7-15/h4-14H,1-3H3/b13-8+,19-14?.
What are the key properties of 4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one?
4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one has a molecular weight of 348.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methylidene]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 155277952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).