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

C16H9I2NO2 — CID 11838092

IUPAC(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(I)c2)=N/C1=C/c1ccc(I)cc1
InChIInChI=1S/C16H9I2NO2/c17-12-6-4-10(5-7-12)8-14-16(20)21-15(19-14)11-2-1-3-13(18)9-11/h1-9H/b14-8+
InChIKeyYHOXEGQVVQKCBA-RIYZIHGNSA-N
MW501.06 g/mol
LogP4.24
Rot. Bonds2

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

(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 11838092) has the molecular formula C16H9I2NO2 and a molecular weight of 501.06 g/mol. Its IUPAC name is (4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID11838092
Molecular FormulaC16H9I2NO2
Molecular Weight501.06 g/mol
Exact Mass500.87
IUPAC Name(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(I)c2)=N/C1=C/c1ccc(I)cc1
InChIInChI=1S/C16H9I2NO2/c17-12-6-4-10(5-7-12)8-14-16(20)21-15(19-14)11-2-1-3-13(18)9-11/h1-9H/b14-8+
InChIKeyYHOXEGQVVQKCBA-RIYZIHGNSA-N
XLogP4.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.06
LogP ≤ 54.24
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

2-(3-iodophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4043629
(4Z)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270634
(4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270633
(4E)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203438
(4Z)-2-(3-iodophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203439
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 20831569
4-[(4-tert-butylphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 615922
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
(4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6021305
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 3484612
4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4152824

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one (CID 11838092) is (4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc(I)c2)=N/C1=C/c1ccc(I)cc1.
What is the InChIKey of (4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is YHOXEGQVVQKCBA-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H9I2NO2/c17-12-6-4-10(5-7-12)8-14-16(20)21-15(19-14)11-2-1-3-13(18)9-11/h1-9H/b14-8+.
What are the key properties of (4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-iodophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 501.06 g/mol, XLogP of 4.24, 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-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 11838092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).