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

C17H12INO2 — CID 20834643

IUPAC(4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccccc1C1=N/C(=C/c2ccc(I)cc2)C(=O)O1
InChIInChI=1S/C17H12INO2/c1-11-4-2-3-5-14(11)16-19-15(17(20)21-16)10-12-6-8-13(18)9-7-12/h2-10H,1H3/b15-10+
InChIKeyXAIKODLPUZALAA-XNTDXEJSSA-N
MW389.19 g/mol
LogP3.94
Rot. Bonds2

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

(4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 20834643) has the molecular formula C17H12INO2 and a molecular weight of 389.19 g/mol. Its IUPAC name is (4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID20834643
Molecular FormulaC17H12INO2
Molecular Weight389.19 g/mol
Exact Mass388.99
IUPAC Name(4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccccc1C1=N/C(=C/c2ccc(I)cc2)C(=O)O1
InChIInChI=1S/C17H12INO2/c1-11-4-2-3-5-14(11)16-19-15(17(20)21-16)10-12-6-8-13(18)9-7-12/h2-10H,1H3/b15-10+
InChIKeyXAIKODLPUZALAA-XNTDXEJSSA-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-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 2243834
(4Z)-2-(2-methylphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 5399618
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
2-(2-methylphenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 3109231
(4Z)-4-[[4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668000
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 5399614
(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 17491629
(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 19663963
(4Z)-4-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667989
(4Z)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667811
4-[(4-heptoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 171146627

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 20834643) is (4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is Cc1ccccc1C1=N/C(=C/c2ccc(I)cc2)C(=O)O1.
What is the InChIKey of (4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is XAIKODLPUZALAA-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12INO2/c1-11-4-2-3-5-14(11)16-19-15(17(20)21-16)10-12-6-8-13(18)9-7-12/h2-10H,1H3/b15-10+.
What are the key properties of (4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
(4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-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)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 20834643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).