2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane

C26H30O4 — CID 87427174

IUPAC2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane
SMILESCC(Oc1ccc(C2=CCC(c3ccc(OC(C)C4CO4)cc3)CC2)cc1)C1CO1
InChIInChI=1S/C26H30O4/c1-17(25-15-27-25)29-23-11-7-21(8-12-23)19-3-5-20(6-4-19)22-9-13-24(14-10-22)30-18(2)26-16-28-26/h3,7-14,17-18,20,25-26H,4-6,15-16H2,1-2H3
InChIKeyIFLIJMDZCNBPAO-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.37
Rot. Bonds8

About 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane

2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane (PubChem CID 87427174) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane.

Molecular Properties

Compound Name2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane
PubChem CID87427174
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane
SMILESCC(Oc1ccc(C2=CCC(c3ccc(OC(C)C4CO4)cc3)CC2)cc1)C1CO1
InChIInChI=1S/C26H30O4/c1-17(25-15-27-25)29-23-11-7-21(8-12-23)19-3-5-20(6-4-19)22-9-13-24(14-10-22)30-18(2)26-16-28-26/h3,7-14,17-18,20,25-26H,4-6,15-16H2,1-2H3
InChIKeyIFLIJMDZCNBPAO-UHFFFAOYSA-N
XLogP5.37
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane?
The IUPAC name of 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane (CID 87427174) is 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane.
What is the SMILES notation for 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane?
The canonical SMILES for 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane is CC(Oc1ccc(C2=CCC(c3ccc(OC(C)C4CO4)cc3)CC2)cc1)C1CO1.
What is the InChIKey of 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane?
The InChIKey is IFLIJMDZCNBPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-17(25-15-27-25)29-23-11-7-21(8-12-23)19-3-5-20(6-4-19)22-9-13-24(14-10-22)30-18(2)26-16-28-26/h3,7-14,17-18,20,25-26H,4-6,15-16H2,1-2H3.
What are the key properties of 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane?
2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane has a molecular weight of 406.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane is sourced from PubChem (CID 87427174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).