(4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one

C23H12BrClI3NO3 — CID 19671235

About (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19671235) has the molecular formula C23H12BrClI3NO3 and a molecular weight of 846.42 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19671235
• Molecular Formula: C23H12BrClI3NO3
• Molecular Weight: 846.42 g/mol
• Exact Mass: 844.68
• IUPAC Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(I)c(Br)c2)=N/C1=C\c1cc(I)c(OCc2ccccc2Cl)c(I)c1
• InChI: InChI=1S/C23H12BrClI3NO3/c24-15-10-13(5-6-17(15)26)22-29-20(23(30)32-22)9-12-7-18(27)21(19(28)8-12)31-11-14-3-1-2-4-16(14)25/h1-10H,11H2/b20-9-
• InChIKey: YRHDYHSLYGWFHG-UKWGHVSLSA-N
• XLogP: 7.84
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.42
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one (CID 19671235) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(I)c(Br)c2)=N/C1=C\c1cc(I)c(OCc2ccccc2Cl)c(I)c1.

What is the InChIKey of (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is YRHDYHSLYGWFHG-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H12BrClI3NO3/c24-15-10-13(5-6-17(15)26)22-29-20(23(30)32-22)9-12-7-18(27)21(19(28)8-12)31-11-14-3-1-2-4-16(14)25/h1-10H,11H2/b20-9-.

What are the key properties of (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one?

(4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 846.42 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).