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

C27H15F3N2O5 — CID 19674819

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

(4Z)-2-naphthalen-2-yl-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19674819) has the molecular formula C27H15F3N2O5 and a molecular weight of 504.42 g/mol. Its IUPAC name is (4Z)-2-naphthalen-2-yl-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-naphthalen-2-yl-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19674819
• Molecular Formula: C27H15F3N2O5
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.09
• IUPAC Name: (4Z)-2-naphthalen-2-yl-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H15F3N2O5/c28-27(29,30)20-11-12-24(22(15-20)32(34)35)36-23-8-4-3-7-18(23)14-21-26(33)37-25(31-21)19-10-9-16-5-1-2-6-17(16)13-19/h1-15H/b21-14-
• InChIKey: IAULHNWYFRTRPN-STZFKDTASA-N
• XLogP: 6.90
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	6.90
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-naphthalen-2-yl-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-naphthalen-2-yl-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19674819) is (4Z)-2-naphthalen-2-yl-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-naphthalen-2-yl-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

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

The InChIKey is IAULHNWYFRTRPN-STZFKDTASA-N. The full InChI is InChI=1S/C27H15F3N2O5/c28-27(29,30)20-11-12-24(22(15-20)32(34)35)36-23-8-4-3-7-18(23)14-21-26(33)37-25(31-21)19-10-9-16-5-1-2-6-17(16)13-19/h1-15H/b21-14-.

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

(4Z)-2-naphthalen-2-yl-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 504.42 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-naphthalen-2-yl-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19674819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).