(4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one

C24H14F3N3O7 — CID 19667598

About (4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19667598) has the molecular formula C24H14F3N3O7 and a molecular weight of 513.38 g/mol. Its IUPAC name is (4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19667598
• Molecular Formula: C24H14F3N3O7
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.08
• IUPAC Name: (4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: Cc1cc(C2=N/C(=C\c3ccccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C(=O)O2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H14F3N3O7/c1-13-10-15(6-8-18(13)29(32)33)22-28-17(23(31)37-22)11-14-4-2-3-5-20(14)36-21-9-7-16(24(25,26)27)12-19(21)30(34)35/h2-12H,1H3/b17-11-
• InChIKey: KRJCYJDNADODFO-BOPFTXTBSA-N
• XLogP: 5.97
• TPSA: 134.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19667598) is (4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3ccccc3Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])C(=O)O2)ccc1[N+](=O)[O-].

What is the InChIKey of (4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The InChIKey is KRJCYJDNADODFO-BOPFTXTBSA-N. The full InChI is InChI=1S/C24H14F3N3O7/c1-13-10-15(6-8-18(13)29(32)33)22-28-17(23(31)37-22)11-14-4-2-3-5-20(14)36-21-9-7-16(24(25,26)27)12-19(21)30(34)35/h2-12H,1H3/b17-11-.

What are the key properties of (4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one?

(4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 513.38 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19667598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).