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

C19H17IN2O2 — CID 1016696

IUPAC4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=Cc3ccc(N(C)C)cc3)C(=O)O2)cc1I
InChIInChI=1S/C19H17IN2O2/c1-12-4-7-14(11-16(12)20)18-21-17(19(23)24-18)10-13-5-8-15(9-6-13)22(2)3/h4-11H,1-3H3
InChIKeyKLMWEVZGIKFYFH-UHFFFAOYSA-N
MW432.26 g/mol
LogP4.01
Rot. Bonds3

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

4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 1016696) has the molecular formula C19H17IN2O2 and a molecular weight of 432.26 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one
PubChem CID1016696
Molecular FormulaC19H17IN2O2
Molecular Weight432.26 g/mol
Exact Mass432.03
IUPAC Name4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=Cc3ccc(N(C)C)cc3)C(=O)O2)cc1I
InChIInChI=1S/C19H17IN2O2/c1-12-4-7-14(11-16(12)20)18-21-17(19(23)24-18)10-13-5-8-15(9-6-13)22(2)3/h4-11H,1-3H3
InChIKeyKLMWEVZGIKFYFH-UHFFFAOYSA-N
XLogP4.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 54.01
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-(4-iodophenyl)-1,3-oxazol-5-one
CID 3484612
(4Z)-2-(3-iodo-4-methylphenyl)-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 5293750
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 1103745
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 6058673
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 2826495
(4Z)-4-[[4-(dipropylamino)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6138690
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
4-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3102650
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671550
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 19670964
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125
(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 11838092

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one (CID 1016696) is 4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=NC(=Cc3ccc(N(C)C)cc3)C(=O)O2)cc1I.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is KLMWEVZGIKFYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O2/c1-12-4-7-14(11-16(12)20)18-21-17(19(23)24-18)10-13-5-8-15(9-6-13)22(2)3/h4-11H,1-3H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one?
4-[[4-(dimethylamino)phenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 432.26 g/mol, XLogP of 4.01, 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-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 1016696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).