2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C24H7F5N2O4 — CID 168735642

About 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735642) has the molecular formula C24H7F5N2O4 and a molecular weight of 482.32 g/mol. Its IUPAC name is 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168735642
• Molecular Formula: C24H7F5N2O4
• Molecular Weight: 482.32 g/mol
• Exact Mass: 482.03
• IUPAC Name: 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: O=C1C(=Cc2nc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3o2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C24H7F5N2O4/c25-15-14(16(26)18(28)19(29)17(15)27)22-31-24-23(35-22)30-13(34-24)7-12-20(32)10-5-8-3-1-2-4-9(8)6-11(10)21(12)33/h1-7H
• InChIKey: JEDXWFCMGNOYOV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 86.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.32
LogP ≤ 5	5.79
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735642) is 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3o2)C(=O)c2cc3ccccc3cc21.

What is the InChIKey of 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is JEDXWFCMGNOYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H7F5N2O4/c25-15-14(16(26)18(28)19(29)17(15)27)22-31-24-23(35-22)30-13(34-24)7-12-20(32)10-5-8-3-1-2-4-9(8)6-11(10)21(12)33/h1-7H.

What are the key properties of 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 482.32 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).