4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran

C44H48O5 — CID 25197335

IUPAC4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran
SMILESC#Cc1ccccc1OCCCCCCCCOc1cccc2c1oc1c(OCCCCCCCCOc3ccccc3C#C)cccc12
InChIInChI=1S/C44H48O5/c1-3-35-23-13-15-27-39(35)45-31-17-9-5-7-11-19-33-47-41-29-21-25-37-38-26-22-30-42(44(38)49-43(37)41)48-34-20-12-8-6-10-18-32-46-40-28-16-14-24-36(40)4-2/h1-2,13-16,21-30H,5-12,17-20,31-34H2
InChIKeyWQNWUIQGSVZPJO-UHFFFAOYSA-N
MW656.86 g/mol
LogP11.15
Rot. Bonds22

About 4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran

4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran (PubChem CID 25197335) has the molecular formula C44H48O5 and a molecular weight of 656.86 g/mol. Its IUPAC name is 4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran.

Molecular Properties

Compound Name4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran
PubChem CID25197335
Molecular FormulaC44H48O5
Molecular Weight656.86 g/mol
Exact Mass656.35
IUPAC Name4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran
SMILESC#Cc1ccccc1OCCCCCCCCOc1cccc2c1oc1c(OCCCCCCCCOc3ccccc3C#C)cccc12
InChIInChI=1S/C44H48O5/c1-3-35-23-13-15-27-39(35)45-31-17-9-5-7-11-19-33-47-41-29-21-25-37-38-26-22-30-42(44(38)49-43(37)41)48-34-20-12-8-6-10-18-32-46-40-28-16-14-24-36(40)4-2/h1-2,13-16,21-30H,5-12,17-20,31-34H2
InChIKeyWQNWUIQGSVZPJO-UHFFFAOYSA-N
XLogP11.15
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran?
The IUPAC name of 4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran (CID 25197335) is 4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran.
What is the SMILES notation for 4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran?
The canonical SMILES for 4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran is C#Cc1ccccc1OCCCCCCCCOc1cccc2c1oc1c(OCCCCCCCCOc3ccccc3C#C)cccc12.
What is the InChIKey of 4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran?
The InChIKey is WQNWUIQGSVZPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48O5/c1-3-35-23-13-15-27-39(35)45-31-17-9-5-7-11-19-33-47-41-29-21-25-37-38-26-22-30-42(44(38)49-43(37)41)48-34-20-12-8-6-10-18-32-46-40-28-16-14-24-36(40)4-2/h1-2,13-16,21-30H,5-12,17-20,31-34H2.
What are the key properties of 4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran?
4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran has a molecular weight of 656.86 g/mol, XLogP of 11.15, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[8-(2-ethynylphenoxy)octoxy]dibenzofuran is sourced from PubChem (CID 25197335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).