(4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one

C20H9Cl2IN2O5 — CID 19673596

About (4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 19673596) has the molecular formula C20H9Cl2IN2O5 and a molecular weight of 555.11 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19673596
• Molecular Formula: C20H9Cl2IN2O5
• Molecular Weight: 555.11 g/mol
• Exact Mass: 553.89
• IUPAC Name: (4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2cc(I)ccc2Cl)=N/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
• InChI: InChI=1S/C20H9Cl2IN2O5/c21-15-5-1-10(23)7-14(15)19-24-17(20(26)30-19)9-12-3-6-18(29-12)13-4-2-11(25(27)28)8-16(13)22/h1-9H/b17-9-
• InChIKey: JQTRRQCVFCTFAZ-MFOYZWKCSA-N
• XLogP: 6.11
• TPSA: 94.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.11
LogP ≤ 5	6.11
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-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (CID 19673596) is (4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2cc(I)ccc2Cl)=N/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.

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

The InChIKey is JQTRRQCVFCTFAZ-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H9Cl2IN2O5/c21-15-5-1-10(23)7-14(15)19-24-17(20(26)30-19)9-12-3-6-18(29-12)13-4-2-11(25(27)28)8-16(13)22/h1-9H/b17-9-.

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

(4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 555.11 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19673596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).