(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C25H18Cl2INO4 — CID 19668203

About (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19668203) has the molecular formula C25H18Cl2INO4 and a molecular weight of 594.23 g/mol. Its IUPAC name is (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19668203
• Molecular Formula: C25H18Cl2INO4
• Molecular Weight: 594.23 g/mol
• Exact Mass: 592.97
• IUPAC Name: (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H18Cl2INO4/c1-14-5-3-4-6-17(14)24-29-21(25(30)33-24)11-16-10-20(28)23(22(12-16)31-2)32-13-15-7-8-18(26)19(27)9-15/h3-12H,13H2,1-2H3/b21-11-
• InChIKey: XZALHWSPGGGXFQ-NHDPSOOVSA-N
• XLogP: 6.84
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.23
LogP ≤ 5	6.84
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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19668203) is (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

The InChIKey is XZALHWSPGGGXFQ-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H18Cl2INO4/c1-14-5-3-4-6-17(14)24-29-21(25(30)33-24)11-16-10-20(28)23(22(12-16)31-2)32-13-15-7-8-18(26)19(27)9-15/h3-12H,13H2,1-2H3/b21-11-.

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

(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 594.23 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).