5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione

C41H22O8 — CID 155147619

About 5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione

5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione (PubChem CID 155147619) has the molecular formula C41H22O8 and a molecular weight of 642.62 g/mol. Its IUPAC name is 5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione
• PubChem CID: 155147619
• Molecular Formula: C41H22O8
• Molecular Weight: 642.62 g/mol
• Exact Mass: 642.13
• IUPAC Name: 5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione
• SMILES: O=C1OC(=O)c2cc(Oc3ccccc3C3(c4ccccc4Oc4ccc5c(c4)C(=O)OC5=O)c4ccccc4-c4ccccc43)ccc21
• InChI: InChI=1S/C41H22O8/c42-37-27-19-17-23(21-29(27)39(44)48-37)46-35-15-7-5-13-33(35)41(31-11-3-1-9-25(31)26-10-2-4-12-32(26)41)34-14-6-8-16-36(34)47-24-18-20-28-30(22-24)40(45)49-38(28)43/h1-22H
• InChIKey: PYWUFEXWIIRRHV-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.62
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione?

The IUPAC name of 5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione (CID 155147619) is 5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione.

What is the SMILES notation for 5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione?

The canonical SMILES for 5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(Oc3ccccc3C3(c4ccccc4Oc4ccc5c(c4)C(=O)OC5=O)c4ccccc4-c4ccccc43)ccc21.

What is the InChIKey of 5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione?

The InChIKey is PYWUFEXWIIRRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22O8/c42-37-27-19-17-23(21-29(27)39(44)48-37)46-35-15-7-5-13-33(35)41(31-11-3-1-9-25(31)26-10-2-4-12-32(26)41)34-14-6-8-16-36(34)47-24-18-20-28-30(22-24)40(45)49-38(28)43/h1-22H.

What are the key properties of 5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione?

5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione has a molecular weight of 642.62 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[9-[2-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]fluoren-9-yl]phenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 155147619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).