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

C16H8Cl2INO2 — CID 2826184

IUPAC4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2I)=NC1=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H8Cl2INO2/c17-11-6-5-9(7-12(11)18)8-14-16(21)22-15(20-14)10-3-1-2-4-13(10)19/h1-8H
InChIKeyCDNRHXJRWOXVNP-UHFFFAOYSA-N
MW444.06 g/mol
LogP4.94
Rot. Bonds2

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

4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one (PubChem CID 2826184) has the molecular formula C16H8Cl2INO2 and a molecular weight of 444.06 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
PubChem CID2826184
Molecular FormulaC16H8Cl2INO2
Molecular Weight444.06 g/mol
Exact Mass442.90
IUPAC Name4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2I)=NC1=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H8Cl2INO2/c17-11-6-5-9(7-12(11)18)8-14-16(21)22-15(20-14)10-3-1-2-4-13(10)19/h1-8H
InChIKeyCDNRHXJRWOXVNP-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)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266702
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 2454378
2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2826490
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4238942
2-(2,4-dichlorophenyl)-4-[(3-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 4038727
(4Z)-2-(2-iodophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 22302549
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
4-[(3-chlorophenyl)methylidene]-2-(2,3-dichlorophenyl)-1,3-oxazol-5-one
CID 3938845
2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3629478
(4Z)-2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2399105
(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 19673561

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one (CID 2826184) is 4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccccc2I)=NC1=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one?
The InChIKey is CDNRHXJRWOXVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2INO2/c17-11-6-5-9(7-12(11)18)8-14-16(21)22-15(20-14)10-3-1-2-4-13(10)19/h1-8H.
What are the key properties of 4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one?
4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-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 4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2826184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).