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

C24H17ClN2O5 — CID 19672180

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

(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19672180) has the molecular formula C24H17ClN2O5 and a molecular weight of 448.86 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19672180
• Molecular Formula: C24H17ClN2O5
• Molecular Weight: 448.86 g/mol
• Exact Mass: 448.08
• IUPAC Name: (4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: Cc1cccc(COc2ccccc2/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c1
• InChI: InChI=1S/C24H17ClN2O5/c1-15-5-4-6-16(11-15)14-31-22-8-3-2-7-17(22)12-21-24(28)32-23(26-21)19-13-18(27(29)30)9-10-20(19)25/h2-13H,14H2,1H3/b21-12-
• InChIKey: LWYWUZZVDLMNCD-MTJSOVHGSA-N
• XLogP: 5.48
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.86
LogP ≤ 5	5.48
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-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19672180) is (4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is Cc1cccc(COc2ccccc2/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c1.

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

The InChIKey is LWYWUZZVDLMNCD-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H17ClN2O5/c1-15-5-4-6-16(11-15)14-31-22-8-3-2-7-17(22)12-21-24(28)32-23(26-21)19-13-18(27(29)30)9-10-20(19)25/h2-13H,14H2,1H3/b21-12-.

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

(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 448.86 g/mol, XLogP of 5.48, 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-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19672180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).