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

C19H13ClI2N2O5 — CID 19672428

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

(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19672428) has the molecular formula C19H13ClI2N2O5 and a molecular weight of 638.58 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 19672428
• Molecular Formula: C19H13ClI2N2O5
• Molecular Weight: 638.58 g/mol
• Exact Mass: 637.86
• IUPAC Name: (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: CC(C)Oc1c(I)cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1I
• InChI: InChI=1S/C19H13ClI2N2O5/c1-9(2)28-17-14(21)5-10(6-15(17)22)7-16-19(25)29-18(23-16)12-8-11(24(26)27)3-4-13(12)20/h3-9H,1-2H3/b16-7-
• InChIKey: QRVREEFUQOKNBI-APSNUPSMSA-N
• XLogP: 5.59
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	5.59
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-nitrophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19672428) is (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is CC(C)Oc1c(I)cc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1I.

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

The InChIKey is QRVREEFUQOKNBI-APSNUPSMSA-N. The full InChI is InChI=1S/C19H13ClI2N2O5/c1-9(2)28-17-14(21)5-10(6-15(17)22)7-16-19(25)29-18(23-16)12-8-11(24(26)27)3-4-13(12)20/h3-9H,1-2H3/b16-7-.

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

(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 638.58 g/mol, XLogP of 5.59, 5 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-nitrophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19672428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).