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

C27H24N2O6 — CID 19668596

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

(4Z)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (PubChem CID 19668596) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is (4Z)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19668596
• Molecular Formula: C27H24N2O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.16
• IUPAC Name: (4Z)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H24N2O6/c1-17(2)20-8-10-21(11-9-20)26-28-23(27(30)35-26)14-18-7-12-24(25(15-18)33-3)34-16-19-5-4-6-22(13-19)29(31)32/h4-15,17H,16H2,1-3H3/b23-14-
• InChIKey: BNXRUCCYWNOYPN-UCQKPKSFSA-N
• XLogP: 5.65
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.65
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-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (CID 19668596) is (4Z)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)ccc1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is BNXRUCCYWNOYPN-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-17(2)20-8-10-21(11-9-20)26-28-23(27(30)35-26)14-18-7-12-24(25(15-18)33-3)34-16-19-5-4-6-22(13-19)29(31)32/h4-15,17H,16H2,1-3H3/b23-14-.

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

(4Z)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one has a molecular weight of 472.50 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).