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

C29H18Br2N2O5 — CID 19665598

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

(4Z)-4-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (PubChem CID 19665598) has the molecular formula C29H18Br2N2O5 and a molecular weight of 634.28 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19665598
• Molecular Formula: C29H18Br2N2O5
• Molecular Weight: 634.28 g/mol
• Exact Mass: 631.96
• IUPAC Name: (4Z)-4-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(-c3ccccc3)cc2)=N/C1=C\c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1
• InChI: InChI=1S/C29H18Br2N2O5/c30-24-14-19(15-25(31)27(24)37-17-18-5-4-8-23(13-18)33(35)36)16-26-29(34)38-28(32-26)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-16H,17H2/b26-16-
• InChIKey: CLERUNXEEHEHDU-QQXSKIMKSA-N
• XLogP: 7.71
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.28
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (CID 19665598) is (4Z)-4-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(-c3ccccc3)cc2)=N/C1=C\c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1.

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

The InChIKey is CLERUNXEEHEHDU-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H18Br2N2O5/c30-24-14-19(15-25(31)27(24)37-17-18-5-4-8-23(13-18)33(35)36)16-26-29(34)38-28(32-26)22-11-9-21(10-12-22)20-6-2-1-3-7-20/h1-16H,17H2/b26-16-.

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

(4Z)-4-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one has a molecular weight of 634.28 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).