(4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one

C24H15BrClIN2O6 — CID 19672347

About (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19672347) has the molecular formula C24H15BrClIN2O6 and a molecular weight of 669.65 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19672347
• Molecular Formula: C24H15BrClIN2O6
• Molecular Weight: 669.65 g/mol
• Exact Mass: 667.88
• IUPAC Name: (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc(Br)c1OCc1ccccc1I
• InChI: InChI=1S/C24H15BrClIN2O6/c1-33-21-10-13(8-17(25)22(21)34-12-14-4-2-3-5-19(14)27)9-20-24(30)35-23(28-20)16-11-15(29(31)32)6-7-18(16)26/h2-11H,12H2,1H3/b20-9-
• InChIKey: LNDDTHPCWIKZAW-UKWGHVSLSA-N
• XLogP: 6.55
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (CID 19672347) is (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc(Br)c1OCc1ccccc1I.

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

The InChIKey is LNDDTHPCWIKZAW-UKWGHVSLSA-N. The full InChI is InChI=1S/C24H15BrClIN2O6/c1-33-21-10-13(8-17(25)22(21)34-12-14-4-2-3-5-19(14)27)9-20-24(30)35-23(28-20)16-11-15(29(31)32)6-7-18(16)26/h2-11H,12H2,1H3/b20-9-.

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

(4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 669.65 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-bromo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19672347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).