2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane

C23H28O4 — CID 14123349

IUPAC2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane
SMILESCc1cc(Cc2cc(C)c(OCC3CO3)c(C)c2)cc(C)c1OCC1CO1
InChIInChI=1S/C23H28O4/c1-14-5-18(6-15(2)22(14)26-12-20-10-24-20)9-19-7-16(3)23(17(4)8-19)27-13-21-11-25-21/h5-8,20-21H,9-13H2,1-4H3
InChIKeyDYCOQZIBHVOFLQ-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.07
Rot. Bonds8

About 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane

2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane (PubChem CID 14123349) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane
PubChem CID14123349
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane
SMILESCc1cc(Cc2cc(C)c(OCC3CO3)c(C)c2)cc(C)c1OCC1CO1
InChIInChI=1S/C23H28O4/c1-14-5-18(6-15(2)22(14)26-12-20-10-24-20)9-19-7-16(3)23(17(4)8-19)27-13-21-11-25-21/h5-8,20-21H,9-13H2,1-4H3
InChIKeyDYCOQZIBHVOFLQ-UHFFFAOYSA-N
XLogP4.07
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.07
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-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane (CID 14123349) is 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane is Cc1cc(Cc2cc(C)c(OCC3CO3)c(C)c2)cc(C)c1OCC1CO1.
What is the InChIKey of 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane?
The InChIKey is DYCOQZIBHVOFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-14-5-18(6-15(2)22(14)26-12-20-10-24-20)9-19-7-16(3)23(17(4)8-19)27-13-21-11-25-21/h5-8,20-21H,9-13H2,1-4H3.
What are the key properties of 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane?
2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane has a molecular weight of 368.47 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-2,6-dimethylphenoxy]methyl]oxirane is sourced from PubChem (CID 14123349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).