(4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one

C25H18Br2N2O6 — CID 19667511

About (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19667511) has the molecular formula C25H18Br2N2O6 and a molecular weight of 602.24 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19667511
• Molecular Formula: C25H18Br2N2O6
• Molecular Weight: 602.24 g/mol
• Exact Mass: 599.95
• IUPAC Name: (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc(Br)c1OCc1ccccc1Br
• InChI: InChI=1S/C25H18Br2N2O6/c1-14-9-16(7-8-21(14)29(31)32)24-28-20(25(30)35-24)11-15-10-19(27)23(22(12-15)33-2)34-13-17-5-3-4-6-18(17)26/h3-12H,13H2,1-2H3/b20-11-
• InChIKey: KBKOQVNTPAPAJU-JAIQZWGSSA-N
• XLogP: 6.36
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.24
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one (CID 19667511) is (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc(Br)c1OCc1ccccc1Br.

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

The InChIKey is KBKOQVNTPAPAJU-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H18Br2N2O6/c1-14-9-16(7-8-21(14)29(31)32)24-28-20(25(30)35-24)11-15-10-19(27)23(22(12-15)33-2)34-13-17-5-3-4-6-18(17)26/h3-12H,13H2,1-2H3/b20-11-.

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

(4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 602.24 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).