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

C18H12ClIN2O6 — CID 2875238

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

2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2875238) has the molecular formula C18H12ClIN2O6 and a molecular weight of 514.66 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 2875238
• Molecular Formula: C18H12ClIN2O6
• Molecular Weight: 514.66 g/mol
• Exact Mass: 513.94
• IUPAC Name: 2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: COc1cc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc(I)c1OC
• InChI: InChI=1S/C18H12ClIN2O6/c1-26-15-7-9(5-13(20)16(15)27-2)6-14-18(23)28-17(21-14)11-8-10(22(24)25)3-4-12(11)19/h3-8H,1-2H3
• InChIKey: MRWVXXATQJTPMB-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	4.21
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 2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of 2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 2875238) is 2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for 2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc(I)c1OC.

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

The InChIKey is MRWVXXATQJTPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClIN2O6/c1-26-15-7-9(5-13(20)16(15)27-2)6-14-18(23)28-17(21-14)11-8-10(22(24)25)3-4-12(11)19/h3-8H,1-2H3.

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

2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 514.66 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-5-nitrophenyl)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2875238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).