(4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

C30H21I2NO3 — CID 19665397

About (4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (PubChem CID 19665397) has the molecular formula C30H21I2NO3 and a molecular weight of 697.31 g/mol. Its IUPAC name is (4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19665397
• Molecular Formula: C30H21I2NO3
• Molecular Weight: 697.31 g/mol
• Exact Mass: 696.96
• IUPAC Name: (4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• SMILES: Cc1cccc(COc2c(I)cc(/C=C3\N=C(c4ccc(-c5ccccc5)cc4)OC3=O)cc2I)c1
• InChI: InChI=1S/C30H21I2NO3/c1-19-6-5-7-20(14-19)18-35-28-25(31)15-21(16-26(28)32)17-27-30(34)36-29(33-27)24-12-10-23(11-13-24)22-8-3-2-4-9-22/h2-17H,18H2,1H3/b27-17-
• InChIKey: PJJABHUXTGAOCV-PKAZHMFMSA-N
• XLogP: 7.79
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.31
LogP ≤ 5	7.79
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-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (CID 19665397) is (4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is Cc1cccc(COc2c(I)cc(/C=C3\N=C(c4ccc(-c5ccccc5)cc4)OC3=O)cc2I)c1.

What is the InChIKey of (4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The InChIKey is PJJABHUXTGAOCV-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H21I2NO3/c1-19-6-5-7-20(14-19)18-35-28-25(31)15-21(16-26(28)32)17-27-30(34)36-29(33-27)24-12-10-23(11-13-24)22-8-3-2-4-9-22/h2-17H,18H2,1H3/b27-17-.

What are the key properties of (4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

(4Z)-4-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one has a molecular weight of 697.31 g/mol, XLogP of 7.79, 6 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-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).