(4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

C27H16Br2INO3 — CID 19674746

About (4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

(4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (PubChem CID 19674746) has the molecular formula C27H16Br2INO3 and a molecular weight of 689.14 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
• PubChem CID: 19674746
• Molecular Formula: C27H16Br2INO3
• Molecular Weight: 689.14 g/mol
• Exact Mass: 686.85
• IUPAC Name: (4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1cc(Br)c(OCc2ccc(I)cc2)c(Br)c1
• InChI: InChI=1S/C27H16Br2INO3/c28-22-11-17(12-23(29)25(22)33-15-16-5-9-21(30)10-6-16)13-24-27(32)34-26(31-24)20-8-7-18-3-1-2-4-19(18)14-20/h1-14H,15H2/b24-13-
• InChIKey: JKFNKTXXBDNDLN-CFRMEGHHSA-N
• XLogP: 7.89
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.14
LogP ≤ 5	7.89
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)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (CID 19674746) is (4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is O=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1cc(Br)c(OCc2ccc(I)cc2)c(Br)c1.

What is the InChIKey of (4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?

The InChIKey is JKFNKTXXBDNDLN-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H16Br2INO3/c28-22-11-17(12-23(29)25(22)33-15-16-5-9-21(30)10-6-16)13-24-27(32)34-26(31-24)20-8-7-18-3-1-2-4-19(18)14-20/h1-14H,15H2/b24-13-.

What are the key properties of (4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?

(4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one has a molecular weight of 689.14 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 19674746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).