(4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

C23H17Br2NO5 — CID 19663383

About (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (PubChem CID 19663383) has the molecular formula C23H17Br2NO5 and a molecular weight of 547.20 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
• PubChem CID: 19663383
• Molecular Formula: C23H17Br2NO5
• Molecular Weight: 547.20 g/mol
• Exact Mass: 544.95
• IUPAC Name: (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(Br)c1OCc1ccccc1Br
• InChI: InChI=1S/C23H17Br2NO5/c1-2-28-20-12-14(11-18-23(27)31-22(26-18)19-8-5-9-29-19)10-17(25)21(20)30-13-15-6-3-4-7-16(15)24/h3-12H,2,13H2,1H3/b18-11-
• InChIKey: MYUCBUUERPHZCL-WQRHYEAKSA-N
• XLogP: 6.13
• TPSA: 70.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.20
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one (CID 19663383) is (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(Br)c1OCc1ccccc1Br.

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

The InChIKey is MYUCBUUERPHZCL-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H17Br2NO5/c1-2-28-20-12-14(11-18-23(27)31-22(26-18)19-8-5-9-29-19)10-17(25)21(20)30-13-15-6-3-4-7-16(15)24/h3-12H,2,13H2,1H3/b18-11-.

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

(4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one has a molecular weight of 547.20 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-bromo-4-[(2-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 19663383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).