2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane

C13H18O4 — CID 102548273

IUPAC2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane
SMILESCOc1ccc(C(C)OCC2CO2)cc1OC
InChIInChI=1S/C13H18O4/c1-9(16-7-11-8-17-11)10-4-5-12(14-2)13(6-10)15-3/h4-6,9,11H,7-8H2,1-3H3
InChIKeyCYWJTPMBZIUTCX-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.18
Rot. Bonds6

About 2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane

2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane (PubChem CID 102548273) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane
PubChem CID102548273
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane
SMILESCOc1ccc(C(C)OCC2CO2)cc1OC
InChIInChI=1S/C13H18O4/c1-9(16-7-11-8-17-11)10-4-5-12(14-2)13(6-10)15-3/h4-6,9,11H,7-8H2,1-3H3
InChIKeyCYWJTPMBZIUTCX-UHFFFAOYSA-N
XLogP2.18
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.18
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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Related Compounds

(2R)-2-[[(1S)-1-(3,4-dimethoxyphenyl)ethoxy]methyl]oxirane
CID 97180237
2-[1-(2-methoxyphenyl)ethoxymethyl]oxirane
CID 22382426
(2S)-2-[[(1S)-1-(4-chlorophenyl)ethoxy]methyl]oxirane
CID 2507807
(2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane
CID 97180279
(2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179821
2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548181
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
2-[1-(5-methylcyclopenta-1,4-dien-1-yl)ethoxymethyl]oxirane
CID 22003323
1,2-dimethoxy-4-(3-methylbutan-2-yl)benzene
CID 23378350
1-[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]ethanamine
CID 16790426
1-(3,4-dimethoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 62606269
(2R)-2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane
CID 58572447

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane (CID 102548273) is 2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane is COc1ccc(C(C)OCC2CO2)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane?
The InChIKey is CYWJTPMBZIUTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(16-7-11-8-17-11)10-4-5-12(14-2)13(6-10)15-3/h4-6,9,11H,7-8H2,1-3H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane?
2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane has a molecular weight of 238.28 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxirane is sourced from PubChem (CID 102548273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).