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

C24H15Br2ClN2O5 — CID 19674108

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

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19674108) has the molecular formula C24H15Br2ClN2O5 and a molecular weight of 606.65 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19674108
• Molecular Formula: C24H15Br2ClN2O5
• Molecular Weight: 606.65 g/mol
• Exact Mass: 603.90
• IUPAC Name: (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: Cc1ccccc1COc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1Br
• InChI: InChI=1S/C24H15Br2ClN2O5/c1-13-4-2-3-5-15(13)12-33-22-18(25)8-14(9-19(22)26)10-21-24(30)34-23(28-21)17-7-6-16(29(31)32)11-20(17)27/h2-11H,12H2,1H3/b21-10-
• InChIKey: WWASNGZASCXOFJ-FBHDLOMBSA-N
• XLogP: 7.01
• 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	606.65
LogP ≤ 5	7.01
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-(2-chloro-4-nitrophenyl)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19674108) is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is Cc1ccccc1COc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1Br.

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

The InChIKey is WWASNGZASCXOFJ-FBHDLOMBSA-N. The full InChI is InChI=1S/C24H15Br2ClN2O5/c1-13-4-2-3-5-15(13)12-33-22-18(25)8-14(9-19(22)26)10-21-24(30)34-23(28-21)17-7-6-16(29(31)32)11-20(17)27/h2-11H,12H2,1H3/b21-10-.

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

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 606.65 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19674108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).