2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane

C15H21BrO3 — CID 83934180

IUPAC2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane
SMILESCCOc1cc(OCC)c(CCC2OC2C)cc1Br
InChIInChI=1S/C15H21BrO3/c1-4-17-14-9-15(18-5-2)12(16)8-11(14)6-7-13-10(3)19-13/h8-10,13H,4-7H2,1-3H3
InChIKeyJKMIWTFSFMKIOP-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.97
Rot. Bonds7

About 2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane

2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane (PubChem CID 83934180) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane
PubChem CID83934180
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane
SMILESCCOc1cc(OCC)c(CCC2OC2C)cc1Br
InChIInChI=1S/C15H21BrO3/c1-4-17-14-9-15(18-5-2)12(16)8-11(14)6-7-13-10(3)19-13/h8-10,13H,4-7H2,1-3H3
InChIKeyJKMIWTFSFMKIOP-UHFFFAOYSA-N
XLogP3.97
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.97
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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Related Compounds

2-[2-(4-ethoxy-2,5-dimethylphenyl)ethyl]-3-methyloxirane
CID 83940889
O-[2-(5-bromo-2-ethoxy-4-methoxyphenyl)ethyl]hydroxylamine
CID 117468616
2-[2-(4-ethoxyphenyl)ethyl]-3-methyloxirane
CID 83932245
1-bromo-4-ethoxy-2,5-diethylbenzene
CID 146408869
1-bromo-2,4-diethoxy-5-[(Z)-2-methylpent-3-enyl]benzene
CID 83934178
2-methyl-3-[2-[2-(2-methylpropoxy)phenyl]ethyl]oxirane
CID 83932492
2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane
CID 83928166
1-(5-bromo-2,4-diethoxyphenyl)ethanone
CID 17245123
1,4-bis(bromomethyl)-2,5-diethoxybenzene
CID 22590203
1,5-dibromo-2-ethoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 171472574
1-bromo-2-ethoxy-4-methylbenzene
CID 58741892
2-[2-(2-ethoxy-5-fluorophenyl)ethyl]oxirane
CID 83944069

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane?
The IUPAC name of 2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane (CID 83934180) is 2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane.
What is the SMILES notation for 2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane?
The canonical SMILES for 2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane is CCOc1cc(OCC)c(CCC2OC2C)cc1Br.
What is the InChIKey of 2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane?
The InChIKey is JKMIWTFSFMKIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-4-17-14-9-15(18-5-2)12(16)8-11(14)6-7-13-10(3)19-13/h8-10,13H,4-7H2,1-3H3.
What are the key properties of 2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane?
2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane has a molecular weight of 329.23 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2,4-diethoxyphenyl)ethyl]-3-methyloxirane is sourced from PubChem (CID 83934180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).