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

C23H12Br3ClN2O5 — CID 19662452

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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19662452) has the molecular formula C23H12Br3ClN2O5 and a molecular weight of 671.52 g/mol. Its IUPAC name is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19662452
• Molecular Formula: C23H12Br3ClN2O5
• Molecular Weight: 671.52 g/mol
• Exact Mass: 667.80
• IUPAC Name: (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cc(Br)c(OCc2ccccc2Br)c(Br)c1
• InChI: InChI=1S/C23H12Br3ClN2O5/c24-15-4-2-1-3-14(15)11-33-21-16(25)7-12(8-17(21)26)9-19-23(30)34-22(28-19)13-5-6-18(27)20(10-13)29(31)32/h1-10H,11H2/b19-9-
• InChIKey: YHHNMIYYGUTOAV-OCKHKDLRSA-N
• XLogP: 7.46
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.52
LogP ≤ 5	7.46
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)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19662452) is (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cc(Br)c(OCc2ccccc2Br)c(Br)c1.

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

The InChIKey is YHHNMIYYGUTOAV-OCKHKDLRSA-N. The full InChI is InChI=1S/C23H12Br3ClN2O5/c24-15-4-2-1-3-14(15)11-33-21-16(25)7-12(8-17(21)26)9-19-23(30)34-22(28-19)13-5-6-18(27)20(10-13)29(31)32/h1-10H,11H2/b19-9-.

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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 671.52 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19662452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).