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

C24H15Cl3INO4 — CID 19664386

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

(4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19664386) has the molecular formula C24H15Cl3INO4 and a molecular weight of 614.65 g/mol. Its IUPAC name is (4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19664386
• Molecular Formula: C24H15Cl3INO4
• Molecular Weight: 614.65 g/mol
• Exact Mass: 612.91
• IUPAC Name: (4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H15Cl3INO4/c1-31-21-11-14(9-19(28)22(21)32-12-13-6-7-17(26)18(27)8-13)10-20-24(30)33-23(29-20)15-4-2-3-5-16(15)25/h2-11H,12H2,1H3/b20-10-
• InChIKey: CPHURFHSTCGSHD-JMIUGGIZSA-N
• XLogP: 7.18
• 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	614.65
LogP ≤ 5	7.18
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)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one (CID 19664386) is (4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is CPHURFHSTCGSHD-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H15Cl3INO4/c1-31-21-11-14(9-19(28)22(21)32-12-13-6-7-17(26)18(27)8-13)10-20-24(30)33-23(29-20)15-4-2-3-5-16(15)25/h2-11H,12H2,1H3/b20-10-.

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

(4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 614.65 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19664386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).