(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one

C19H11ClI2N2O5 — CID 19674069

About (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19674069) has the molecular formula C19H11ClI2N2O5 and a molecular weight of 636.57 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 19674069
• Molecular Formula: C19H11ClI2N2O5
• Molecular Weight: 636.57 g/mol
• Exact Mass: 635.84
• IUPAC Name: (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: C=CCOc1c(I)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1I
• InChI: InChI=1S/C19H11ClI2N2O5/c1-2-5-28-17-14(21)6-10(7-15(17)22)8-16-19(25)29-18(23-16)12-4-3-11(24(26)27)9-13(12)20/h2-4,6-9H,1,5H2/b16-8-
• InChIKey: VWNNJHABUKAYCL-PXNMLYILSA-N
• XLogP: 5.37
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19674069) is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is C=CCOc1c(I)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1I.

What is the InChIKey of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one?

The InChIKey is VWNNJHABUKAYCL-PXNMLYILSA-N. The full InChI is InChI=1S/C19H11ClI2N2O5/c1-2-5-28-17-14(21)6-10(7-15(17)22)8-16-19(25)29-18(23-16)12-4-3-11(24(26)27)9-13(12)20/h2-4,6-9H,1,5H2/b16-8-.

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

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 636.57 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19674069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).