2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane

C17H25ClO2 — CID 83940530

IUPAC2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1c(C)c(Cl)cc(C)c1OC
InChIInChI=1S/C17H25ClO2/c1-6-12(9-15-14(7-2)20-15)16-11(4)13(18)8-10(3)17(16)19-5/h8,12,14-15H,6-7,9H2,1-5H3
InChIKeyBWXMVEVWYAXZDU-UHFFFAOYSA-N
MW296.84 g/mol
LogP5.03
Rot. Bonds6

About 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane

2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane (PubChem CID 83940530) has the molecular formula C17H25ClO2 and a molecular weight of 296.84 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane
PubChem CID83940530
Molecular FormulaC17H25ClO2
Molecular Weight296.84 g/mol
Exact Mass296.15
IUPAC Name2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1c(C)c(Cl)cc(C)c1OC
InChIInChI=1S/C17H25ClO2/c1-6-12(9-15-14(7-2)20-15)16-11(4)13(18)8-10(3)17(16)19-5/h8,12,14-15H,6-7,9H2,1-5H3
InChIKeyBWXMVEVWYAXZDU-UHFFFAOYSA-N
XLogP5.03
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.84
LogP ≤ 55.03
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

2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane
CID 83940779
6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one
CID 83940459
2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane
CID 83943363
4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol
CID 83923505
1-chloro-4-ethoxy-2,5-dimethyl-3-[(Z)-oct-5-en-3-yl]benzene
CID 83940652
4-(5-chloro-2-methoxy-3,6-dimethylphenyl)heptan-1-amine
CID 83940441
2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane
CID 83942992
2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane
CID 83931298
2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane
CID 83922415
2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane
CID 83941990
methyl 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)propyl]cyclopropane-1-carboxylate
CID 83940553
2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)propyl]propane-1,3-diamine
CID 83940446

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane (CID 83940530) is 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane is CCC(CC1OC1CC)c1c(C)c(Cl)cc(C)c1OC.
What is the InChIKey of 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane?
The InChIKey is BWXMVEVWYAXZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2/c1-6-12(9-15-14(7-2)20-15)16-11(4)13(18)8-10(3)17(16)19-5/h8,12,14-15H,6-7,9H2,1-5H3.
What are the key properties of 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane?
2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane has a molecular weight of 296.84 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane is sourced from PubChem (CID 83940530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).