2-[[2-(4-fluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C30H16FN3O3 — CID 168736124

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

2-[[2-(4-fluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736124) has the molecular formula C30H16FN3O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-(4-fluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168736124
• Molecular Formula: C30H16FN3O3
• Molecular Weight: 485.47 g/mol
• Exact Mass: 485.12
• IUPAC Name: 2-[[2-(4-fluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: O=C1C(=Cc2nc3oc(-c4ccc(F)cc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C30H16FN3O3/c31-20-12-10-17(11-13-20)29-33-28-30(37-29)32-25(34(28)21-8-2-1-3-9-21)16-24-26(35)22-14-18-6-4-5-7-19(18)15-23(22)27(24)36/h1-16H
• InChIKey: BHWJNAXZEGXTDR-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 77.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	6.44
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-(4-fluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[2-(4-fluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736124) is 2-[[2-(4-fluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

The canonical SMILES for 2-[[2-(4-fluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(-c4ccc(F)cc4)nc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21.

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

The InChIKey is BHWJNAXZEGXTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16FN3O3/c31-20-12-10-17(11-13-20)29-33-28-30(37-29)32-25(34(28)21-8-2-1-3-9-21)16-24-26(35)22-14-18-6-4-5-7-19(18)15-23(22)27(24)36/h1-16H.

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

2-[[2-(4-fluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 485.47 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-fluorophenyl)-4-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).