4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid

C36H26O8 — CID 58298285

About 4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid

4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid (PubChem CID 58298285) has the molecular formula C36H26O8 and a molecular weight of 586.60 g/mol. Its IUPAC name is 4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid
• PubChem CID: 58298285
• Molecular Formula: C36H26O8
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.16
• IUPAC Name: 4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid
• SMILES: O=COc1ccc(C#Cc2ccc(C3OCC4OC(c5ccc(C#Cc6ccc(C(=O)O)cc6)cc5)COC4O3)cc2)cc1
• InChI: InChI=1S/C36H26O8/c37-23-42-31-19-11-27(12-20-31)4-3-26-9-17-30(18-10-26)35-40-22-33-36(44-35)41-21-32(43-33)28-13-5-24(6-14-28)1-2-25-7-15-29(16-8-25)34(38)39/h5-20,23,32-33,35-36H,21-22H2,(H,38,39)
• InChIKey: JYTCBJXVGFSNAC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid?

The IUPAC name of 4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid (CID 58298285) is 4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid.

What is the SMILES notation for 4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid?

The canonical SMILES for 4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid is O=COc1ccc(C#Cc2ccc(C3OCC4OC(c5ccc(C#Cc6ccc(C(=O)O)cc6)cc5)COC4O3)cc2)cc1.

What is the InChIKey of 4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid?

The InChIKey is JYTCBJXVGFSNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O8/c37-23-42-31-19-11-27(12-20-31)4-3-26-9-17-30(18-10-26)35-40-22-33-36(44-35)41-21-32(43-33)28-13-5-24(6-14-28)1-2-25-7-15-29(16-8-25)34(38)39/h5-20,23,32-33,35-36H,21-22H2,(H,38,39).

What are the key properties of 4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid?

4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid has a molecular weight of 586.60 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[4-[2-(4-formyloxyphenyl)ethynyl]phenyl]-4a,6,7,8a-tetrahydro-4H-[1,3]dioxino[4,5-b][1,4]dioxin-6-yl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 58298285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).