2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane

C34H42O4 — CID 87427426

IUPAC2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
SMILESc1cc(-c2ccc(-c3ccc(OCCCCCCC4CO4)cc3)cc2)ccc1OCCCCCCC1CO1
InChIInChI=1S/C34H42O4/c1(5-9-33-25-37-33)3-7-23-35-31-19-15-29(16-20-31)27-11-13-28(14-12-27)30-17-21-32(22-18-30)36-24-8-4-2-6-10-34-26-38-34/h11-22,33-34H,1-10,23-26H2
InChIKeyBCRWAERKGUDSQN-UHFFFAOYSA-N
MW514.71 g/mol
LogP8.48
Rot. Bonds18

About 2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane

2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane (PubChem CID 87427426) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane.

Molecular Properties

Compound Name2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
PubChem CID87427426
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
SMILESc1cc(-c2ccc(-c3ccc(OCCCCCCC4CO4)cc3)cc2)ccc1OCCCCCCC1CO1
InChIInChI=1S/C34H42O4/c1(5-9-33-25-37-33)3-7-23-35-31-19-15-29(16-20-31)27-11-13-28(14-12-27)30-17-21-32(22-18-30)36-24-8-4-2-6-10-34-26-38-34/h11-22,33-34H,1-10,23-26H2
InChIKeyBCRWAERKGUDSQN-UHFFFAOYSA-N
XLogP8.48
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenol
CID 174516369
2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine
CID 87453851
2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane
CID 54047202
4-[4-(oxiran-2-yl)butoxy]benzaldehyde
CID 147953263
2-(3-phenoxypropyl)oxirane
CID 23468414
2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane
CID 100977910
2-[2-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87441812
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 101414195
2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane
CID 57261176
2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
CID 57028242
2-[2-(4-pentoxyphenyl)ethyl]oxirane
CID 83932604

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane?
The IUPAC name of 2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane (CID 87427426) is 2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane.
What is the SMILES notation for 2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane?
The canonical SMILES for 2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane is c1cc(-c2ccc(-c3ccc(OCCCCCCC4CO4)cc3)cc2)ccc1OCCCCCCC1CO1.
What is the InChIKey of 2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane?
The InChIKey is BCRWAERKGUDSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O4/c1(5-9-33-25-37-33)3-7-23-35-31-19-15-29(16-20-31)27-11-13-28(14-12-27)30-17-21-32(22-18-30)36-24-8-4-2-6-10-34-26-38-34/h11-22,33-34H,1-10,23-26H2.
What are the key properties of 2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane?
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane has a molecular weight of 514.71 g/mol, XLogP of 8.48, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane is sourced from PubChem (CID 87427426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).