(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one

C25H28N2O5 — CID 19666733

About (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19666733) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19666733
• Molecular Formula: C25H28N2O5
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.20
• IUPAC Name: (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: Cc1c(C2=N/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)O2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H28N2O5/c1-14-16(9-8-10-20(14)27(30)31)22-26-19(23(29)32-22)13-15-11-17(24(2,3)4)21(28)18(12-15)25(5,6)7/h8-13,28H,1-7H3/b19-13-
• InChIKey: GXDPFUUFNKICEP-UYRXBGFRSA-N
• XLogP: 5.55
• TPSA: 102.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
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)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19666733) is (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is Cc1c(C2=N/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)O2)cccc1[N+](=O)[O-].

What is the InChIKey of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The InChIKey is GXDPFUUFNKICEP-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-14-16(9-8-10-20(14)27(30)31)22-26-19(23(29)32-22)13-15-11-17(24(2,3)4)21(28)18(12-15)25(5,6)7/h8-13,28H,1-7H3/b19-13-.

What are the key properties of (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 436.51 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19666733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).