(4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one

C20H10Br2INO3 — CID 19671015

About (4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 19671015) has the molecular formula C20H10Br2INO3 and a molecular weight of 599.02 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19671015
• Molecular Formula: C20H10Br2INO3
• Molecular Weight: 599.02 g/mol
• Exact Mass: 596.81
• IUPAC Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(I)c(Br)c2)=N/C1=C\c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C20H10Br2INO3/c21-13-4-1-11(2-5-13)18-8-6-14(26-18)10-17-20(25)27-19(24-17)12-3-7-16(23)15(22)9-12/h1-10H/b17-10-
• InChIKey: ZEBMQTVXBMOSAJ-YVLHZVERSA-N
• XLogP: 6.42
• TPSA: 51.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.02
LogP ≤ 5	6.42
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-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (CID 19671015) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(I)c(Br)c2)=N/C1=C\c1ccc(-c2ccc(Br)cc2)o1.

What is the InChIKey of (4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?

The InChIKey is ZEBMQTVXBMOSAJ-YVLHZVERSA-N. The full InChI is InChI=1S/C20H10Br2INO3/c21-13-4-1-11(2-5-13)18-8-6-14(26-18)10-17-20(25)27-19(24-17)12-3-7-16(23)15(22)9-12/h1-10H/b17-10-.

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

(4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 599.02 g/mol, XLogP of 6.42, 3 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-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).