(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

C24H15ClI2N2O5 — CID 19662336

About (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19662336) has the molecular formula C24H15ClI2N2O5 and a molecular weight of 700.65 g/mol. Its IUPAC name is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19662336
• Molecular Formula: C24H15ClI2N2O5
• Molecular Weight: 700.65 g/mol
• Exact Mass: 699.88
• IUPAC Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: Cc1cccc(COc2c(I)cc(/C=C3\N=C(c4ccc(Cl)c([N+](=O)[O-])c4)OC3=O)cc2I)c1
• InChI: InChI=1S/C24H15ClI2N2O5/c1-13-3-2-4-14(7-13)12-33-22-18(26)8-15(9-19(22)27)10-20-24(30)34-23(28-20)16-5-6-17(25)21(11-16)29(31)32/h2-11H,12H2,1H3/b20-10-
• InChIKey: MKTIODZDNGLVQZ-JMIUGGIZSA-N
• XLogP: 6.69
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19662336) is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is Cc1cccc(COc2c(I)cc(/C=C3\N=C(c4ccc(Cl)c([N+](=O)[O-])c4)OC3=O)cc2I)c1.

What is the InChIKey of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is MKTIODZDNGLVQZ-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H15ClI2N2O5/c1-13-3-2-4-14(7-13)12-33-22-18(26)8-15(9-19(22)27)10-20-24(30)34-23(28-20)16-5-6-17(25)21(11-16)29(31)32/h2-11H,12H2,1H3/b20-10-.

What are the key properties of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 700.65 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19662336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).