3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane

C14H17ClO2 — CID 54502240

IUPAC3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane
SMILESCCOc1ccc(C(Cl)=CC2OC2(C)C)cc1
InChIInChI=1S/C14H17ClO2/c1-4-16-11-7-5-10(6-8-11)12(15)9-13-14(2,3)17-13/h5-9,13H,4H2,1-3H3
InChIKeyYDFYDJYSQLQHNA-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.84
Rot. Bonds4

About 3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane

3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane (PubChem CID 54502240) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane
PubChem CID54502240
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane
SMILESCCOc1ccc(C(Cl)=CC2OC2(C)C)cc1
InChIInChI=1S/C14H17ClO2/c1-4-16-11-7-5-10(6-8-11)12(15)9-13-14(2,3)17-13/h5-9,13H,4H2,1-3H3
InChIKeyYDFYDJYSQLQHNA-UHFFFAOYSA-N
XLogP3.84
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.84
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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Related Compounds

[(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate
CID 11796033
1-(4-ethoxyphenyl)ethenamine
CID 129289710
[(1R,3S)-3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropyl] hydrogen carbonate
CID 88614320
1-but-1-en-2-yl-4-ethoxybenzene
CID 129179740
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(4-ethoxyphenyl)methanone
CID 114781680
3-(4-ethoxyphenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66358502
1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
CID 799424
[(E)-(4-ethoxyphenyl)methylideneamino] 4-chlorobenzoate
CID 6873737
1-[1,4-bis(4-ethoxyphenyl)penta-1,3-dienyl]-4-ethoxybenzene
CID 154202721
(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
CID 20834174
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
(NZ)-N-[1-(4-ethoxyphenyl)ethylidene]hydroxylamine
CID 6161397

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane (CID 54502240) is 3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane is CCOc1ccc(C(Cl)=CC2OC2(C)C)cc1.
What is the InChIKey of 3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane?
The InChIKey is YDFYDJYSQLQHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-4-16-11-7-5-10(6-8-11)12(15)9-13-14(2,3)17-13/h5-9,13H,4H2,1-3H3.
What are the key properties of 3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane?
3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane has a molecular weight of 252.74 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane is sourced from PubChem (CID 54502240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).