4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile

C37H20F6N2O4 — CID 89484085

About 4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile

4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile (PubChem CID 89484085) has the molecular formula C37H20F6N2O4 and a molecular weight of 670.57 g/mol. Its IUPAC name is 4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile
• PubChem CID: 89484085
• Molecular Formula: C37H20F6N2O4
• Molecular Weight: 670.57 g/mol
• Exact Mass: 670.13
• IUPAC Name: 4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile
• SMILES: COc1ccc2c(C3=C(c4c(-c5ccc(C#N)cc5)oc5cc(OC)ccc45)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C#N)cc3)oc2c1
• InChI: InChI=1S/C37H20F6N2O4/c1-46-23-11-13-25-27(15-23)48-33(21-7-3-19(17-44)4-8-21)29(25)31-32(36(40,41)37(42,43)35(31,38)39)30-26-14-12-24(47-2)16-28(26)49-34(30)22-9-5-20(18-45)6-10-22/h3-16H,1-2H3
• InChIKey: OEOIAHAOXZIHCR-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 92.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.57
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile?

The IUPAC name of 4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile (CID 89484085) is 4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile.

What is the SMILES notation for 4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile?

The canonical SMILES for 4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile is COc1ccc2c(C3=C(c4c(-c5ccc(C#N)cc5)oc5cc(OC)ccc45)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C#N)cc3)oc2c1.

What is the InChIKey of 4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile?

The InChIKey is OEOIAHAOXZIHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F6N2O4/c1-46-23-11-13-25-27(15-23)48-33(21-7-3-19(17-44)4-8-21)29(25)31-32(36(40,41)37(42,43)35(31,38)39)30-26-14-12-24(47-2)16-28(26)49-34(30)22-9-5-20(18-45)6-10-22/h3-16H,1-2H3.

What are the key properties of 4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile?

4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile has a molecular weight of 670.57 g/mol, XLogP of 10.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-(4-cyanophenyl)-6-methoxy-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-6-methoxy-1-benzofuran-2-yl]benzonitrile is sourced from PubChem (CID 89484085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).