2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane

C17H18O2 — CID 168860448

IUPAC2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane
SMILESCc1cccc(-c2cc(C)ccc2OCC2CO2)c1
InChIInChI=1S/C17H18O2/c1-12-4-3-5-14(8-12)16-9-13(2)6-7-17(16)19-11-15-10-18-15/h3-9,15H,10-11H2,1-2H3
InChIKeyGNJIWEWJRJYLOW-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.75
Rot. Bonds4

About 2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane

2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane (PubChem CID 168860448) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane
PubChem CID168860448
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane
SMILESCc1cccc(-c2cc(C)ccc2OCC2CO2)c1
InChIInChI=1S/C17H18O2/c1-12-4-3-5-14(8-12)16-9-13(2)6-7-17(16)19-11-15-10-18-15/h3-9,15H,10-11H2,1-2H3
InChIKeyGNJIWEWJRJYLOW-UHFFFAOYSA-N
XLogP3.75
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane (CID 168860448) is 2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane is Cc1cccc(-c2cc(C)ccc2OCC2CO2)c1.
What is the InChIKey of 2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane?
The InChIKey is GNJIWEWJRJYLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-12-4-3-5-14(8-12)16-9-13(2)6-7-17(16)19-11-15-10-18-15/h3-9,15H,10-11H2,1-2H3.
What are the key properties of 2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane?
2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane has a molecular weight of 254.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 168860448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).