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

C16H8Cl2INO2 — CID 4038727

IUPAC2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2Cl)=NC1=Cc1cccc(I)c1
InChIInChI=1S/C16H8Cl2INO2/c17-10-4-5-12(13(18)8-10)15-20-14(16(21)22-15)7-9-2-1-3-11(19)6-9/h1-8H
InChIKeyCKNGAQHSNXTIDG-UHFFFAOYSA-N
MW444.06 g/mol
LogP4.94
Rot. Bonds2

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

2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4038727) has the molecular formula C16H8Cl2INO2 and a molecular weight of 444.06 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4038727
Molecular FormulaC16H8Cl2INO2
Molecular Weight444.06 g/mol
Exact Mass442.90
IUPAC Name2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(Cl)cc2Cl)=NC1=Cc1cccc(I)c1
InChIInChI=1S/C16H8Cl2INO2/c17-10-4-5-12(13(18)8-10)15-20-14(16(21)22-15)7-9-2-1-3-11(19)6-9/h1-8H
InChIKeyCKNGAQHSNXTIDG-UHFFFAOYSA-N
XLogP4.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.06
LogP ≤ 54.94
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

(4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 2203832
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 19669989
(4Z)-2-(2,4-dichlorophenyl)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670243
(4Z)-2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 831181
2-(2,4-dichlorophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109549
(4Z)-4-[[3,5-dibromo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670247
4-[(3-chlorophenyl)methylidene]-2-(2,3-dichlorophenyl)-1,3-oxazol-5-one
CID 3938845
(4E)-4-[(2-chloro-6-fluorophenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6997797
4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 2826184
N-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 2376203
(4Z)-2-(2,4-dichlorophenyl)-4-[[4-(diethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669980
(4Z)-2-(2,4-dichlorophenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 9312801

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one (CID 4038727) is 2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)cc2Cl)=NC1=Cc1cccc(I)c1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is CKNGAQHSNXTIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2INO2/c17-10-4-5-12(13(18)8-10)15-20-14(16(21)22-15)7-9-2-1-3-11(19)6-9/h1-8H.
What are the key properties of 2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one?
2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 444.06 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4038727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).