[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate

C19H11Cl2I2NO4 — CID 19672634

About [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate

[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate (PubChem CID 19672634) has the molecular formula C19H11Cl2I2NO4 and a molecular weight of 642.01 g/mol. Its IUPAC name is [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate
• PubChem CID: 19672634
• Molecular Formula: C19H11Cl2I2NO4
• Molecular Weight: 642.01 g/mol
• Exact Mass: 640.82
• IUPAC Name: [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate
• SMILES: CCC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1I
• InChI: InChI=1S/C19H11Cl2I2NO4/c1-2-16(25)27-17-13(22)5-9(6-14(17)23)7-15-19(26)28-18(24-15)10-3-4-11(20)12(21)8-10/h3-8H,2H2,1H3/b15-7-
• InChIKey: GDMHJYQLWCVPPT-CHHVJCJISA-N
• XLogP: 5.86
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.01
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate?

The IUPAC name of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate (CID 19672634) is [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate.

What is the SMILES notation for [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate?

The canonical SMILES for [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate is CCC(=O)Oc1c(I)cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1I.

What is the InChIKey of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate?

The InChIKey is GDMHJYQLWCVPPT-CHHVJCJISA-N. The full InChI is InChI=1S/C19H11Cl2I2NO4/c1-2-16(25)27-17-13(22)5-9(6-14(17)23)7-15-19(26)28-18(24-15)10-3-4-11(20)12(21)8-10/h3-8H,2H2,1H3/b15-7-.

What are the key properties of [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate?

[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate has a molecular weight of 642.01 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] propanoate is sourced from PubChem (CID 19672634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).