(4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

C30H21Br2NO3 — CID 19665661

About (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (PubChem CID 19665661) has the molecular formula C30H21Br2NO3 and a molecular weight of 603.31 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19665661
• Molecular Formula: C30H21Br2NO3
• Molecular Weight: 603.31 g/mol
• Exact Mass: 600.99
• IUPAC Name: (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(-c3ccccc3)cc2)=N/C1=C\c1cc(Br)c(OCCc2ccccc2)c(Br)c1
• InChI: InChI=1S/C30H21Br2NO3/c31-25-17-21(18-26(32)28(25)35-16-15-20-7-3-1-4-8-20)19-27-30(34)36-29(33-27)24-13-11-23(12-14-24)22-9-5-2-6-10-22/h1-14,17-19H,15-16H2/b27-19-
• InChIKey: UVACYPQJMKDADE-DIBXZPPDSA-N
• XLogP: 7.84
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.31
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (CID 19665661) is (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(-c3ccccc3)cc2)=N/C1=C\c1cc(Br)c(OCCc2ccccc2)c(Br)c1.

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

The InChIKey is UVACYPQJMKDADE-DIBXZPPDSA-N. The full InChI is InChI=1S/C30H21Br2NO3/c31-25-17-21(18-26(32)28(25)35-16-15-20-7-3-1-4-8-20)19-27-30(34)36-29(33-27)24-13-11-23(12-14-24)22-9-5-2-6-10-22/h1-14,17-19H,15-16H2/b27-19-.

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

(4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one has a molecular weight of 603.31 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).