2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine

C41H41NO6 — CID 87453851

IUPAC2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine
SMILESc1cc(Oc2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)nc(Oc2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)c1
InChIInChI=1S/C41H41NO6/c1(6-38-28-45-38)3-26-43-34-18-10-30(11-19-34)32-14-22-36(23-15-32)47-40-8-5-9-41(42-40)48-37-24-16-33(17-25-37)31-12-20-35(21-13-31)44-27-4-2-7-39-29-46-39/h5,8-25,38-39H,1-4,6-7,26-29H2
InChIKeyKNQGBJXKMPCLAY-UHFFFAOYSA-N
MW643.78 g/mol
LogP9.90
Rot. Bonds18

About 2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine

2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine (PubChem CID 87453851) has the molecular formula C41H41NO6 and a molecular weight of 643.78 g/mol. Its IUPAC name is 2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine.

Molecular Properties

Compound Name2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine
PubChem CID87453851
Molecular FormulaC41H41NO6
Molecular Weight643.78 g/mol
Exact Mass643.29
IUPAC Name2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine
SMILESc1cc(Oc2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)nc(Oc2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)c1
InChIInChI=1S/C41H41NO6/c1(6-38-28-45-38)3-26-43-34-18-10-30(11-19-34)32-14-22-36(23-15-32)47-40-8-5-9-41(42-40)48-37-24-16-33(17-25-37)31-12-20-35(21-13-31)44-27-4-2-7-39-29-46-39/h5,8-25,38-39H,1-4,6-7,26-29H2
InChIKeyKNQGBJXKMPCLAY-UHFFFAOYSA-N
XLogP9.90
TPSA74.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenol
CID 174516369
2-(3-phenoxypropyl)oxirane
CID 23468414
2-[9-(4-phenylmethoxyphenoxy)nonyl]oxirane
CID 54047202
4,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine
CID 87453417
2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane
CID 100977910
4-[4-(oxiran-2-yl)butoxy]benzaldehyde
CID 147953263
2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane
CID 87453140
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
2-[4-(oxiran-2-ylmethoxy)phenyl]-5-[4-[4-[4-[5-[4-(oxiran-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]butoxy]phenyl]-1,3,4-oxadiazole
CID 162782611
4-[19-(oxiran-2-yl)nonadecoxy]triazine
CID 150596914

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine?
The IUPAC name of 2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine (CID 87453851) is 2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine.
What is the SMILES notation for 2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine?
The canonical SMILES for 2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine is c1cc(Oc2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)nc(Oc2ccc(-c3ccc(OCCCCC4CO4)cc3)cc2)c1.
What is the InChIKey of 2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine?
The InChIKey is KNQGBJXKMPCLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41NO6/c1(6-38-28-45-38)3-26-43-34-18-10-30(11-19-34)32-14-22-36(23-15-32)47-40-8-5-9-41(42-40)48-37-24-16-33(17-25-37)31-12-20-35(21-13-31)44-27-4-2-7-39-29-46-39/h5,8-25,38-39H,1-4,6-7,26-29H2.
What are the key properties of 2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine?
2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine has a molecular weight of 643.78 g/mol, XLogP of 9.90, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-[4-[4-(oxiran-2-yl)butoxy]phenyl]phenoxy]pyridine is sourced from PubChem (CID 87453851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).