(4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

C24H17I2NO4 — CID 19663801

About (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

(4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 19663801) has the molecular formula C24H17I2NO4 and a molecular weight of 637.21 g/mol. Its IUPAC name is (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• PubChem CID: 19663801
• Molecular Formula: C24H17I2NO4
• Molecular Weight: 637.21 g/mol
• Exact Mass: 636.92
• IUPAC Name: (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(I)c1OCc1ccccc1I
• InChI: InChI=1S/C24H17I2NO4/c1-29-21-13-15(11-19(26)22(21)30-14-17-9-5-6-10-18(17)25)12-20-24(28)31-23(27-20)16-7-3-2-4-8-16/h2-13H,14H2,1H3/b20-12-
• InChIKey: LRHFTIQZVVTQLL-NDENLUEZSA-N
• XLogP: 5.83
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.21
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 19663801) is (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(I)c1OCc1ccccc1I.

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

The InChIKey is LRHFTIQZVVTQLL-NDENLUEZSA-N. The full InChI is InChI=1S/C24H17I2NO4/c1-29-21-13-15(11-19(26)22(21)30-14-17-9-5-6-10-18(17)25)12-20-24(28)31-23(27-20)16-7-3-2-4-8-16/h2-13H,14H2,1H3/b20-12-.

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

(4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 637.21 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 19663801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).