2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane

C18H19BrO3 — CID 122626552

IUPAC2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane
SMILESCCc1ccc(OCc2c(Br)cccc2OC2CO2)c(C)c1
InChIInChI=1S/C18H19BrO3/c1-3-13-7-8-16(12(2)9-13)20-10-14-15(19)5-4-6-17(14)22-18-11-21-18/h4-9,18H,3,10-11H2,1-2H3
InChIKeyUFJIEIVQHJJQHB-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.63
Rot. Bonds6

About 2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane

2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane (PubChem CID 122626552) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is 2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane.

Molecular Properties

Compound Name2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane
PubChem CID122626552
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane
SMILESCCc1ccc(OCc2c(Br)cccc2OC2CO2)c(C)c1
InChIInChI=1S/C18H19BrO3/c1-3-13-7-8-16(12(2)9-13)20-10-14-15(19)5-4-6-17(14)22-18-11-21-18/h4-9,18H,3,10-11H2,1-2H3
InChIKeyUFJIEIVQHJJQHB-UHFFFAOYSA-N
XLogP4.63
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane?
The IUPAC name of 2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane (CID 122626552) is 2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane.
What is the SMILES notation for 2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane?
The canonical SMILES for 2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane is CCc1ccc(OCc2c(Br)cccc2OC2CO2)c(C)c1.
What is the InChIKey of 2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane?
The InChIKey is UFJIEIVQHJJQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-3-13-7-8-16(12(2)9-13)20-10-14-15(19)5-4-6-17(14)22-18-11-21-18/h4-9,18H,3,10-11H2,1-2H3.
What are the key properties of 2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane?
2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane has a molecular weight of 363.25 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-[(4-ethyl-2-methylphenoxy)methyl]phenoxy]oxirane is sourced from PubChem (CID 122626552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).