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

C23H17I2NO3 — CID 19674853

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

(4Z)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (PubChem CID 19674853) has the molecular formula C23H17I2NO3 and a molecular weight of 609.20 g/mol. Its IUPAC name is (4Z)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
• PubChem CID: 19674853
• Molecular Formula: C23H17I2NO3
• Molecular Weight: 609.20 g/mol
• Exact Mass: 608.93
• IUPAC Name: (4Z)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
• SMILES: CC(C)Oc1c(I)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1I
• InChI: InChI=1S/C23H17I2NO3/c1-13(2)28-21-18(24)9-14(10-19(21)25)11-20-23(27)29-22(26-20)17-8-7-15-5-3-4-6-16(15)12-17/h3-13H,1-2H3/b20-11-
• InChIKey: WBFWAEKHSOZRDE-JAIQZWGSSA-N
• XLogP: 6.18
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.20
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (CID 19674853) is (4Z)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is CC(C)Oc1c(I)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1I.

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

The InChIKey is WBFWAEKHSOZRDE-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H17I2NO3/c1-13(2)28-21-18(24)9-14(10-19(21)25)11-20-23(27)29-22(26-20)17-8-7-15-5-3-4-6-16(15)12-17/h3-13H,1-2H3/b20-11-.

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

(4Z)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one has a molecular weight of 609.20 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 19674853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).