2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane

C28H38O4 — CID 87442207

IUPAC2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane
SMILESCCc1cc(CCc2cc(CC)c(OCC3CO3)c(CC)c2)cc(CC)c1OCC1CO1
InChIInChI=1S/C28H38O4/c1-5-21-11-19(12-22(6-2)27(21)31-17-25-15-29-25)9-10-20-13-23(7-3)28(24(8-4)14-20)32-18-26-16-30-26/h11-14,25-26H,5-10,15-18H2,1-4H3
InChIKeyLKZOCKJZRPBPIU-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.28
Rot. Bonds13

About 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane

2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane (PubChem CID 87442207) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane
PubChem CID87442207
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane
SMILESCCc1cc(CCc2cc(CC)c(OCC3CO3)c(CC)c2)cc(CC)c1OCC1CO1
InChIInChI=1S/C28H38O4/c1-5-21-11-19(12-22(6-2)27(21)31-17-25-15-29-25)9-10-20-13-23(7-3)28(24(8-4)14-20)32-18-26-16-30-26/h11-14,25-26H,5-10,15-18H2,1-4H3
InChIKeyLKZOCKJZRPBPIU-UHFFFAOYSA-N
XLogP5.28
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane with MolForge

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Related Compounds

2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane
CID 87442552
2-[[2,4-dibutyl-6-(3,5-dibutylphenyl)phenoxy]methyl]oxirane
CID 22935305
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
ethane;2-[(4-ethylphenoxy)methyl]oxirane
CID 156746927
2-[[2-ethyl-4-[2-[3-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-5-propylcyclohexyl]propan-2-yl]-6-propylphenoxy]methyl]oxirane
CID 118098510
2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
CID 87443194
[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate
CID 19433371
2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 57190292
2-[[2,6-dimethoxy-4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 118245779
2-[[2,6-bis(but-2-enyl)phenoxy]methyl]oxirane
CID 151780237
4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87268723
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane (CID 87442207) is 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane is CCc1cc(CCc2cc(CC)c(OCC3CO3)c(CC)c2)cc(CC)c1OCC1CO1.
What is the InChIKey of 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane?
The InChIKey is LKZOCKJZRPBPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-5-21-11-19(12-22(6-2)27(21)31-17-25-15-29-25)9-10-20-13-23(7-3)28(24(8-4)14-20)32-18-26-16-30-26/h11-14,25-26H,5-10,15-18H2,1-4H3.
What are the key properties of 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane?
2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane has a molecular weight of 438.61 g/mol, XLogP of 5.28, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane is sourced from PubChem (CID 87442207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).