2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane

C12H15ClO3 — CID 83943345

IUPAC2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane
SMILESCOc1cc(OC)c(CCC2CO2)cc1Cl
InChIInChI=1S/C12H15ClO3/c1-14-11-6-12(15-2)10(13)5-8(11)3-4-9-7-16-9/h5-6,9H,3-4,7H2,1-2H3
InChIKeyHFJZDIWQDMKPLZ-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.69
Rot. Bonds5

About 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane (PubChem CID 83943345) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane.

Molecular Properties

Compound Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane
PubChem CID83943345
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane
SMILESCOc1cc(OC)c(CCC2CO2)cc1Cl
InChIInChI=1S/C12H15ClO3/c1-14-11-6-12(15-2)10(13)5-8(11)3-4-9-7-16-9/h5-6,9H,3-4,7H2,1-2H3
InChIKeyHFJZDIWQDMKPLZ-UHFFFAOYSA-N
XLogP2.69
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.69
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-chloro-2,5-dimethoxyphenyl)ethyl]oxirane
CID 83943215
2-[2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]oxirane
CID 83922764
methyl 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxylate
CID 83943377
1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
CID 82645011
2-[2-(4-butyl-2-methoxyphenyl)ethyl]oxirane
CID 89049664
1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene
CID 83943340
2-[2-(2-ethoxy-5-fluorophenyl)ethyl]oxirane
CID 83944069
2-[(4,5-dichloro-2-methoxyphenoxy)methyl]oxirane
CID 58044663
4-(5-chloro-2,4-dimethoxyphenyl)butane-1,2-diol
CID 83943367
2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane
CID 83931662
(2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane
CID 97180099
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane?
The IUPAC name of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane (CID 83943345) is 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane.
What is the SMILES notation for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane?
The canonical SMILES for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane is COc1cc(OC)c(CCC2CO2)cc1Cl.
What is the InChIKey of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane?
The InChIKey is HFJZDIWQDMKPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-14-11-6-12(15-2)10(13)5-8(11)3-4-9-7-16-9/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane?
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane has a molecular weight of 242.70 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane is sourced from PubChem (CID 83943345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).