2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C25H12F3N3O3 — CID 168735982

About 2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735982) has the molecular formula C25H12F3N3O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is 2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168735982
• Molecular Formula: C25H12F3N3O3
• Molecular Weight: 459.38 g/mol
• Exact Mass: 459.08
• IUPAC Name: 2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: O=C1C(=Cc2nc3oc(-c4ccccc4)nc3n2C(F)(F)F)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C25H12F3N3O3/c26-25(27,28)31-19(29-24-22(31)30-23(34-24)13-6-2-1-3-7-13)12-18-20(32)16-10-14-8-4-5-9-15(14)11-17(16)21(18)33/h1-12H
• InChIKey: UPENODZKBYISRN-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 77.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.38
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735982) is 2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(-c4ccccc4)nc3n2C(F)(F)F)C(=O)c2cc3ccccc3cc21.

What is the InChIKey of 2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is UPENODZKBYISRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F3N3O3/c26-25(27,28)31-19(29-24-22(31)30-23(34-24)13-6-2-1-3-7-13)12-18-20(32)16-10-14-8-4-5-9-15(14)11-17(16)21(18)33/h1-12H.

What are the key properties of 2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 459.38 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-phenyl-4-(trifluoromethyl)imidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).