2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane

C47H52O8 — CID 173365251

IUPAC2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane
SMILESC=CC(c1ccccc1OCC1CO1)(c1ccccc1OCC1CO1)C(CCCC)C(C=C)(c1ccccc1OCC1CO1)c1ccccc1OCC1CO1
InChIInChI=1S/C47H52O8/c1-4-7-24-45(46(5-2,37-16-8-12-20-41(37)52-29-33-25-48-33)38-17-9-13-21-42(38)53-30-34-26-49-34)47(6-3,39-18-10-14-22-43(39)54-31-35-27-50-35)40-19-11-15-23-44(40)55-32-36-28-51-36/h5-6,8-23,33-36,45H,2-4,7,24-32H2,1H3
InChIKeyNPLKCYSUHGASGI-UHFFFAOYSA-N
MW744.92 g/mol
LogP8.25
Rot. Bonds23

About 2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane

2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane (PubChem CID 173365251) has the molecular formula C47H52O8 and a molecular weight of 744.92 g/mol. Its IUPAC name is 2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane
PubChem CID173365251
Molecular FormulaC47H52O8
Molecular Weight744.92 g/mol
Exact Mass744.37
IUPAC Name2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane
SMILESC=CC(c1ccccc1OCC1CO1)(c1ccccc1OCC1CO1)C(CCCC)C(C=C)(c1ccccc1OCC1CO1)c1ccccc1OCC1CO1
InChIInChI=1S/C47H52O8/c1-4-7-24-45(46(5-2,37-16-8-12-20-41(37)52-29-33-25-48-33)38-17-9-13-21-42(38)53-30-34-26-49-34)47(6-3,39-18-10-14-22-43(39)54-31-35-27-50-35)40-19-11-15-23-44(40)55-32-36-28-51-36/h5-6,8-23,33-36,45H,2-4,7,24-32H2,1H3
InChIKeyNPLKCYSUHGASGI-UHFFFAOYSA-N
XLogP8.25
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane with MolForge

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Related Compounds

2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane
CID 88693967
2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane
CID 101312734
2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane
CID 101313228
2-[[2-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313131
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
2-[(2,3-dibutylphenoxy)methyl]oxirane
CID 154323434
ethane;2-[[2-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 158003640
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
CID 23044383
2-[[2-[(E)-pent-2-enyl]phenoxy]methyl]oxirane
CID 101312440
2-[(2-non-8-enylphenoxy)methyl]oxirane
CID 101312578
2-[[2-[(E)-tridec-9-enyl]phenoxy]methyl]oxirane
CID 101312807
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 22904212

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane (CID 173365251) is 2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane is C=CC(c1ccccc1OCC1CO1)(c1ccccc1OCC1CO1)C(CCCC)C(C=C)(c1ccccc1OCC1CO1)c1ccccc1OCC1CO1.
What is the InChIKey of 2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane?
The InChIKey is NPLKCYSUHGASGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52O8/c1-4-7-24-45(46(5-2,37-16-8-12-20-41(37)52-29-33-25-48-33)38-17-9-13-21-42(38)53-30-34-26-49-34)47(6-3,39-18-10-14-22-43(39)54-31-35-27-50-35)40-19-11-15-23-44(40)55-32-36-28-51-36/h5-6,8-23,33-36,45H,2-4,7,24-32H2,1H3.
What are the key properties of 2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane?
2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane has a molecular weight of 744.92 g/mol, XLogP of 8.25, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]-3-[2-(oxiran-2-ylmethoxy)phenyl]oct-1-en-3-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 173365251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).