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

C18H15IN2O2 — CID 3484612

IUPAC4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
SMILESCN(C)c1ccc(C=C2N=C(c3ccc(I)cc3)OC2=O)cc1
InChIInChI=1S/C18H15IN2O2/c1-21(2)15-9-3-12(4-10-15)11-16-18(22)23-17(20-16)13-5-7-14(19)8-6-13/h3-11H,1-2H3
InChIKeyJOXYTSIMDVEMLU-UHFFFAOYSA-N
MW418.23 g/mol
LogP3.70
Rot. Bonds3

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

4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (PubChem CID 3484612) has the molecular formula C18H15IN2O2 and a molecular weight of 418.23 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
PubChem CID3484612
Molecular FormulaC18H15IN2O2
Molecular Weight418.23 g/mol
Exact Mass418.02
IUPAC Name4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
SMILESCN(C)c1ccc(C=C2N=C(c3ccc(I)cc3)OC2=O)cc1
InChIInChI=1S/C18H15IN2O2/c1-21(2)15-9-3-12(4-10-15)11-16-18(22)23-17(20-16)13-5-7-14(19)8-6-13/h3-11H,1-2H3
InChIKeyJOXYTSIMDVEMLU-UHFFFAOYSA-N
XLogP3.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one
CID 1016696
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 6058673
4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 615922
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
(4Z)-4-[[4-(dipropylamino)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6138690
(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 11838092
4-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3102650
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 1103745
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 2875488
4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3468518
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2826495

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (CID 3484612) is 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is CN(C)c1ccc(C=C2N=C(c3ccc(I)cc3)OC2=O)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?
The InChIKey is JOXYTSIMDVEMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O2/c1-21(2)15-9-3-12(4-10-15)11-16-18(22)23-17(20-16)13-5-7-14(19)8-6-13/h3-11H,1-2H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 418.23 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3484612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).