2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one

C23H13F5O3 — CID 5266063

About 2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one

2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 5266063) has the molecular formula C23H13F5O3 and a molecular weight of 432.34 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: 2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
• PubChem CID: 5266063
• Molecular Formula: C23H13F5O3
• Molecular Weight: 432.34 g/mol
• Exact Mass: 432.08
• IUPAC Name: 2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
• SMILES: Cc1ccc(C=C2Oc3cc(OCc4c(F)c(F)c(F)c(F)c4F)ccc3C2=O)cc1
• InChI: InChI=1S/C23H13F5O3/c1-11-2-4-12(5-3-11)8-17-23(29)14-7-6-13(9-16(14)31-17)30-10-15-18(24)20(26)22(28)21(27)19(15)25/h2-9H,10H2,1H3
• InChIKey: SVUYTFLVEXQSMQ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.34
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?

The IUPAC name of 2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one (CID 5266063) is 2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one.

What is the SMILES notation for 2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?

The canonical SMILES for 2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one is Cc1ccc(C=C2Oc3cc(OCc4c(F)c(F)c(F)c(F)c4F)ccc3C2=O)cc1.

What is the InChIKey of 2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?

The InChIKey is SVUYTFLVEXQSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F5O3/c1-11-2-4-12(5-3-11)8-17-23(29)14-7-6-13(9-16(14)31-17)30-10-15-18(24)20(26)22(28)21(27)19(15)25/h2-9H,10H2,1H3.

What are the key properties of 2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one?

2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 432.34 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 5266063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).