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

C17H12INO2 — CID 1270633

IUPAC(4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1cccc(/C=C2/N=C(c3cccc(I)c3)OC2=O)c1
InChIInChI=1S/C17H12INO2/c1-11-4-2-5-12(8-11)9-15-17(20)21-16(19-15)13-6-3-7-14(18)10-13/h2-10H,1H3/b15-9+
InChIKeyLJIXTXKHIZZQER-OQLLNIDSSA-N
MW389.19 g/mol
LogP3.94
Rot. Bonds2

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

(4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 1270633) has the molecular formula C17H12INO2 and a molecular weight of 389.19 g/mol. Its IUPAC name is (4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID1270633
Molecular FormulaC17H12INO2
Molecular Weight389.19 g/mol
Exact Mass388.99
IUPAC Name(4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1cccc(/C=C2/N=C(c3cccc(I)c3)OC2=O)c1
InChIInChI=1S/C17H12INO2/c1-11-4-2-5-12(8-11)9-15-17(20)21-16(19-15)13-6-3-7-14(18)10-13/h2-10H,1H3/b15-9+
InChIKeyLJIXTXKHIZZQER-OQLLNIDSSA-N
XLogP3.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270634
(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 11838092
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
4-[(3-methylphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 4653835
(4Z)-4-[(3-methylphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668263
(4Z)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312688
2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4207374
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 20831569
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one (CID 1270633) is (4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one is Cc1cccc(/C=C2/N=C(c3cccc(I)c3)OC2=O)c1.
What is the InChIKey of (4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is LJIXTXKHIZZQER-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H12INO2/c1-11-4-2-5-12(8-11)9-15-17(20)21-16(19-15)13-6-3-7-14(18)10-13/h2-10H,1H3/b15-9+.
What are the key properties of (4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 389.19 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1270633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).