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'}

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

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Related Compounds

Pyromellitic dianhydride
CID 6966
4-Methylphthalic anhydride
CID 88069
4,4'-Carbonyldiphthalic anhydride
CID 75498
5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone
CID 75494
3-(4-methylbenzylidene)-2-benzofuran-1(3H)-one
CID 678302
3,6-Dimethylphthalic anhydride
CID 21616
1,2-Naphthalenedicarboxylic anhydride
CID 21437
4,4'-(Hexafluoroisopropylidene)diphthalic anhydride
CID 70677
Mls002608257
CID 237296
3-Methyl-3-(1-naphthyl)-2-benzofuran-1(3H)-one
CID 263305
1(3H)-Isobenzofuranone, 3-(4-methylphenyl)-
CID 2885051
4-Phenylnaphtho[2,3-c]furan-1(3H)-one
CID 14376458

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).