3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane

C48H46O6 — CID 135210507

IUPAC3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane
SMILESCC(c1ccc(-c2ccccc2)cc1)(c1ccc(OCCOCC2CO2)c(-c2ccccc2)c1)c1ccc(OCCOC2COC2)c(-c2ccccc2)c1
InChIInChI=1S/C48H46O6/c1-48(39-19-17-36(18-20-39)35-11-5-2-6-12-35,40-21-23-46(52-26-25-49-31-43-34-54-43)44(29-40)37-13-7-3-8-14-37)41-22-24-47(53-28-27-51-42-32-50-33-42)45(30-41)38-15-9-4-10-16-38/h2-24,29-30,42-43H,25-28,31-34H2,1H3
InChIKeyQSAYADYEKHZZFJ-UHFFFAOYSA-N
MW718.89 g/mol
LogP9.63
Rot. Bonds17

About 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane

3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane (PubChem CID 135210507) has the molecular formula C48H46O6 and a molecular weight of 718.89 g/mol. Its IUPAC name is 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane.

Molecular Properties

Compound Name3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane
PubChem CID135210507
Molecular FormulaC48H46O6
Molecular Weight718.89 g/mol
Exact Mass718.33
IUPAC Name3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane
SMILESCC(c1ccc(-c2ccccc2)cc1)(c1ccc(OCCOCC2CO2)c(-c2ccccc2)c1)c1ccc(OCCOC2COC2)c(-c2ccccc2)c1
InChIInChI=1S/C48H46O6/c1-48(39-19-17-36(18-20-39)35-11-5-2-6-12-35,40-21-23-46(52-26-25-49-31-43-34-54-43)44(29-40)37-13-7-3-8-14-37)41-22-24-47(53-28-27-51-42-32-50-33-42)45(30-41)38-15-9-4-10-16-38/h2-24,29-30,42-43H,25-28,31-34H2,1H3
InChIKeyQSAYADYEKHZZFJ-UHFFFAOYSA-N
XLogP9.63
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane?
The IUPAC name of 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane (CID 135210507) is 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane.
What is the SMILES notation for 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane?
The canonical SMILES for 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane is CC(c1ccc(-c2ccccc2)cc1)(c1ccc(OCCOCC2CO2)c(-c2ccccc2)c1)c1ccc(OCCOC2COC2)c(-c2ccccc2)c1.
What is the InChIKey of 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane?
The InChIKey is QSAYADYEKHZZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46O6/c1-48(39-19-17-36(18-20-39)35-11-5-2-6-12-35,40-21-23-46(52-26-25-49-31-43-34-54-43)44(29-40)37-13-7-3-8-14-37)41-22-24-47(53-28-27-51-42-32-50-33-42)45(30-41)38-15-9-4-10-16-38/h2-24,29-30,42-43H,25-28,31-34H2,1H3.
What are the key properties of 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane?
3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane has a molecular weight of 718.89 g/mol, XLogP of 9.63, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1-[4-[2-(oxiran-2-ylmethoxy)ethoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]ethoxy]oxetane is sourced from PubChem (CID 135210507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).