2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane

C39H40O8 — CID 59217386

IUPAC2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
SMILESc1cc(OCC2CO2)cc(C(CC(c2cccc(OCC3CO3)c2)c2cccc(OCC3CO3)c2)c2cccc(OCC3CO3)c2)c1
InChIInChI=1S/C39H40O8/c1-5-26(13-30(9-1)40-18-34-22-44-34)38(27-6-2-10-31(14-27)41-19-35-23-45-35)17-39(28-7-3-11-32(15-28)42-20-36-24-46-36)29-8-4-12-33(16-29)43-21-37-25-47-37/h1-16,34-39H,17-25H2
InChIKeyGQLQCBFZJYUFHC-UHFFFAOYSA-N
MW636.74 g/mol
LogP6.15
Rot. Bonds18

About 2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane

2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane (PubChem CID 59217386) has the molecular formula C39H40O8 and a molecular weight of 636.74 g/mol. Its IUPAC name is 2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
PubChem CID59217386
Molecular FormulaC39H40O8
Molecular Weight636.74 g/mol
Exact Mass636.27
IUPAC Name2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
SMILESc1cc(OCC2CO2)cc(C(CC(c2cccc(OCC3CO3)c2)c2cccc(OCC3CO3)c2)c2cccc(OCC3CO3)c2)c1
InChIInChI=1S/C39H40O8/c1-5-26(13-30(9-1)40-18-34-22-44-34)38(27-6-2-10-31(14-27)41-19-35-23-45-35)17-39(28-7-3-11-32(15-28)42-20-36-24-46-36)29-8-4-12-33(16-29)43-21-37-25-47-37/h1-16,34-39H,17-25H2
InChIKeyGQLQCBFZJYUFHC-UHFFFAOYSA-N
XLogP6.15
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-benzhydrylphenoxy)methyl]oxirane
CID 123717672
ethene;2-(phenoxymethyl)oxirane
CID 135283522
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
2-[[3-[(E)-2-[3-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane
CID 155004813
1-[3-(oxiran-2-ylmethoxy)phenyl]pyrrolidine
CID 146098529
2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892
2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane
CID 54153079
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[3-[[4-[[3-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane;bis(2-[[3-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane);2-[[4-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 158459779
cumene;ethane;bis(2-(methoxymethyl)oxirane);tris(2-(phenoxymethyl)oxirane)
CID 158628224
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane (CID 59217386) is 2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane is c1cc(OCC2CO2)cc(C(CC(c2cccc(OCC3CO3)c2)c2cccc(OCC3CO3)c2)c2cccc(OCC3CO3)c2)c1.
What is the InChIKey of 2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane?
The InChIKey is GQLQCBFZJYUFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O8/c1-5-26(13-30(9-1)40-18-34-22-44-34)38(27-6-2-10-31(14-27)41-19-35-23-45-35)17-39(28-7-3-11-32(15-28)42-20-36-24-46-36)29-8-4-12-33(16-29)43-21-37-25-47-37/h1-16,34-39H,17-25H2.
What are the key properties of 2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane?
2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane has a molecular weight of 636.74 g/mol, XLogP of 6.15, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 59217386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).