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

C16H8Cl2INO2 — CID 3095641

IUPAC2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(I)ccc2Cl)=NC1=Cc1ccccc1Cl
InChIInChI=1S/C16H8Cl2INO2/c17-12-4-2-1-3-9(12)7-14-16(21)22-15(20-14)11-8-10(19)5-6-13(11)18/h1-8H
InChIKeyRNFJISWXELFUKO-UHFFFAOYSA-N
MW444.06 g/mol
LogP4.94
Rot. Bonds2

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

2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3095641) has the molecular formula C16H8Cl2INO2 and a molecular weight of 444.06 g/mol. Its IUPAC name is 2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3095641
Molecular FormulaC16H8Cl2INO2
Molecular Weight444.06 g/mol
Exact Mass442.90
IUPAC Name2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(I)ccc2Cl)=NC1=Cc1ccccc1Cl
InChIInChI=1S/C16H8Cl2INO2/c17-12-4-2-1-3-9(12)7-14-16(21)22-15(20-14)11-8-10(19)5-6-13(11)18/h1-8H
InChIKeyRNFJISWXELFUKO-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-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 1126451
2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 3095638
(4Z)-2-(2-chloro-5-iodophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 19673559
(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 19673561
2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 4219568
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
[4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19673948
2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one
CID 3095622
methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 1041307
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
(4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19673596
(4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19673862

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one (CID 3095641) is 2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cc(I)ccc2Cl)=NC1=Cc1ccccc1Cl.
What is the InChIKey of 2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is RNFJISWXELFUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2INO2/c17-12-4-2-1-3-9(12)7-14-16(21)22-15(20-14)11-8-10(19)5-6-13(11)18/h1-8H.
What are the key properties of 2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one?
2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)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-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3095641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).