3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane

C46H52O2 — CID 58382988

IUPAC3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane
SMILESCCC1(COCCCCCCCCc2cc(-c3ccc(Cc4ccccc4)cc3)ccc2-c2ccc(Cc3ccccc3)cc2)COC1
InChIInChI=1S/C46H52O2/c1-2-46(35-48-36-46)34-47-30-14-6-4-3-5-13-19-44-33-43(41-24-20-39(21-25-41)31-37-15-9-7-10-16-37)28-29-45(44)42-26-22-40(23-27-42)32-38-17-11-8-12-18-38/h7-12,15-18,20-29,33H,2-6,13-14,19,30-32,34-36H2,1H3
InChIKeyJTNSOJXAUREOLF-UHFFFAOYSA-N
MW636.92 g/mol
LogP11.53
Rot. Bonds18

About 3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane

3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane (PubChem CID 58382988) has the molecular formula C46H52O2 and a molecular weight of 636.92 g/mol. Its IUPAC name is 3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane.

Molecular Properties

Compound Name3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane
PubChem CID58382988
Molecular FormulaC46H52O2
Molecular Weight636.92 g/mol
Exact Mass636.40
IUPAC Name3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane
SMILESCCC1(COCCCCCCCCc2cc(-c3ccc(Cc4ccccc4)cc3)ccc2-c2ccc(Cc3ccccc3)cc2)COC1
InChIInChI=1S/C46H52O2/c1-2-46(35-48-36-46)34-47-30-14-6-4-3-5-13-19-44-33-43(41-24-20-39(21-25-41)31-37-15-9-7-10-16-37)28-29-45(44)42-26-22-40(23-27-42)32-38-17-11-8-12-18-38/h7-12,15-18,20-29,33H,2-6,13-14,19,30-32,34-36H2,1H3
InChIKeyJTNSOJXAUREOLF-UHFFFAOYSA-N
XLogP11.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.92
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane?
The IUPAC name of 3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane (CID 58382988) is 3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane.
What is the SMILES notation for 3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane?
The canonical SMILES for 3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane is CCC1(COCCCCCCCCc2cc(-c3ccc(Cc4ccccc4)cc3)ccc2-c2ccc(Cc3ccccc3)cc2)COC1.
What is the InChIKey of 3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane?
The InChIKey is JTNSOJXAUREOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52O2/c1-2-46(35-48-36-46)34-47-30-14-6-4-3-5-13-19-44-33-43(41-24-20-39(21-25-41)31-37-15-9-7-10-16-37)28-29-45(44)42-26-22-40(23-27-42)32-38-17-11-8-12-18-38/h7-12,15-18,20-29,33H,2-6,13-14,19,30-32,34-36H2,1H3.
What are the key properties of 3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane?
3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane has a molecular weight of 636.92 g/mol, XLogP of 11.53, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2,5-bis(4-benzylphenyl)phenyl]octoxymethyl]-3-ethyloxetane is sourced from PubChem (CID 58382988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).