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

C24H15ClIN3O8 — CID 19662520

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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19662520) has the molecular formula C24H15ClIN3O8 and a molecular weight of 635.75 g/mol. Its IUPAC name is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19662520
• Molecular Formula: C24H15ClIN3O8
• Molecular Weight: 635.75 g/mol
• Exact Mass: 634.96
• IUPAC Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H15ClIN3O8/c1-35-21-10-14(8-18(26)22(21)36-12-13-2-5-16(6-3-13)28(31)32)9-19-24(30)37-23(27-19)15-4-7-17(25)20(11-15)29(33)34/h2-11H,12H2,1H3/b19-9-
• InChIKey: HBMJNGXQOZMQHM-OCKHKDLRSA-N
• XLogP: 5.69
• TPSA: 143.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19662520) is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is HBMJNGXQOZMQHM-OCKHKDLRSA-N. The full InChI is InChI=1S/C24H15ClIN3O8/c1-35-21-10-14(8-18(26)22(21)36-12-13-2-5-16(6-3-13)28(31)32)9-19-24(30)37-23(27-19)15-4-7-17(25)20(11-15)29(33)34/h2-11H,12H2,1H3/b19-9-.

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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 635.75 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19662520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).