2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane

C28H30O4 — CID 87427589

IUPAC2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane
SMILESCCC(Oc1ccc(-c2ccc(-c3ccc(OC(CC)C4CO4)cc3)cc2)cc1)C1CO1
InChIInChI=1S/C28H30O4/c1-3-25(27-17-29-27)31-23-13-9-21(10-14-23)19-5-7-20(8-6-19)22-11-15-24(16-12-22)32-26(4-2)28-18-30-28/h5-16,25-28H,3-4,17-18H2,1-2H3
InChIKeyPYSRJTBVSRRQIH-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.13
Rot. Bonds10

About 2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane

2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane (PubChem CID 87427589) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane.

Molecular Properties

Compound Name2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane
PubChem CID87427589
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane
SMILESCCC(Oc1ccc(-c2ccc(-c3ccc(OC(CC)C4CO4)cc3)cc2)cc1)C1CO1
InChIInChI=1S/C28H30O4/c1-3-25(27-17-29-27)31-23-13-9-21(10-14-23)19-5-7-20(8-6-19)22-11-15-24(16-12-22)32-26(4-2)28-18-30-28/h5-16,25-28H,3-4,17-18H2,1-2H3
InChIKeyPYSRJTBVSRRQIH-UHFFFAOYSA-N
XLogP6.13
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.13
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)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane?
The IUPAC name of 2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane (CID 87427589) is 2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane.
What is the SMILES notation for 2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane?
The canonical SMILES for 2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane is CCC(Oc1ccc(-c2ccc(-c3ccc(OC(CC)C4CO4)cc3)cc2)cc1)C1CO1.
What is the InChIKey of 2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane?
The InChIKey is PYSRJTBVSRRQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-3-25(27-17-29-27)31-23-13-9-21(10-14-23)19-5-7-20(8-6-19)22-11-15-24(16-12-22)32-26(4-2)28-18-30-28/h5-16,25-28H,3-4,17-18H2,1-2H3.
What are the key properties of 2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane?
2-[1-[4-[4-[4-[1-(oxiran-2-yl)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane has a molecular weight of 430.54 g/mol, XLogP of 6.13, 10 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)propoxy]phenyl]phenyl]phenoxy]propyl]oxirane is sourced from PubChem (CID 87427589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).