5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione

C26H10O6 — CID 58986454

IUPAC5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C#Cc3ccc(C#Cc4ccc5c(c4)C(=O)OC5=O)cc3)ccc21
InChIInChI=1S/C26H10O6/c27-23-19-11-9-17(13-21(19)25(29)31-23)7-5-15-1-2-16(4-3-15)6-8-18-10-12-20-22(14-18)26(30)32-24(20)28/h1-4,9-14H
InChIKeyGUNVQWUGAIOVKJ-UHFFFAOYSA-N
MW418.36 g/mol
LogP3.11
Rot. Bonds

About 5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione

5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione (PubChem CID 58986454) has the molecular formula C26H10O6 and a molecular weight of 418.36 g/mol. Its IUPAC name is 5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione
PubChem CID58986454
Molecular FormulaC26H10O6
Molecular Weight418.36 g/mol
Exact Mass418.05
IUPAC Name5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(C#Cc3ccc(C#Cc4ccc5c(c4)C(=O)OC5=O)cc3)ccc21
InChIInChI=1S/C26H10O6/c27-23-19-11-9-17(13-21(19)25(29)31-23)7-5-15-1-2-16(4-3-15)6-8-18-10-12-20-22(14-18)26(30)32-24(20)28/h1-4,9-14H
InChIKeyGUNVQWUGAIOVKJ-UHFFFAOYSA-N
XLogP3.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione (CID 58986454) is 5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(C#Cc3ccc(C#Cc4ccc5c(c4)C(=O)OC5=O)cc3)ccc21.
What is the InChIKey of 5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione?
The InChIKey is GUNVQWUGAIOVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10O6/c27-23-19-11-9-17(13-21(19)25(29)31-23)7-5-15-1-2-16(4-3-15)6-8-18-10-12-20-22(14-18)26(30)32-24(20)28/h1-4,9-14H.
What are the key properties of 5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione?
5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione has a molecular weight of 418.36 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]phenyl]ethynyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 58986454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).