(4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

C30H21BrINO4 — CID 19665549

About (4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (PubChem CID 19665549) has the molecular formula C30H21BrINO4 and a molecular weight of 666.31 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19665549
• Molecular Formula: C30H21BrINO4
• Molecular Weight: 666.31 g/mol
• Exact Mass: 664.97
• IUPAC Name: (4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(Br)c1OCc1cccc(I)c1
• InChI: InChI=1S/C30H21BrINO4/c1-35-27-17-20(15-25(31)28(27)36-18-19-6-5-9-24(32)14-19)16-26-30(34)37-29(33-26)23-12-10-22(11-13-23)21-7-3-2-4-8-21/h2-17H,18H2,1H3/b26-16-
• InChIKey: IVNMLLUXBFLAIQ-QQXSKIMKSA-N
• XLogP: 7.65
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.31
LogP ≤ 5	7.65
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-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (CID 19665549) is (4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(Br)c1OCc1cccc(I)c1.

What is the InChIKey of (4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The InChIKey is IVNMLLUXBFLAIQ-QQXSKIMKSA-N. The full InChI is InChI=1S/C30H21BrINO4/c1-35-27-17-20(15-25(31)28(27)36-18-19-6-5-9-24(32)14-19)16-26-30(34)37-29(33-26)23-12-10-22(11-13-23)21-7-3-2-4-8-21/h2-17H,18H2,1H3/b26-16-.

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

(4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one has a molecular weight of 666.31 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-bromo-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).