3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane

C12H15ClO2 — CID 116876485

IUPAC3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane
SMILESCOc1cc(C)c(C2(Cl)COC2)cc1C
InChIInChI=1S/C12H15ClO2/c1-8-5-11(14-3)9(2)4-10(8)12(13)6-15-7-12/h4-5H,6-7H2,1-3H3
InChIKeyDPJITZVCWYHCRF-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.78
Rot. Bonds2

About 3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane

3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane (PubChem CID 116876485) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane.

Molecular Properties

Compound Name3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane
PubChem CID116876485
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane
SMILESCOc1cc(C)c(C2(Cl)COC2)cc1C
InChIInChI=1S/C12H15ClO2/c1-8-5-11(14-3)9(2)4-10(8)12(13)6-15-7-12/h4-5H,6-7H2,1-3H3
InChIKeyDPJITZVCWYHCRF-UHFFFAOYSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]hydrazine
CID 116876261
2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]-N-methylpropan-2-amine
CID 116872267
methyl 2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]acetate
CID 116873446
2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]propanoic acid
CID 116872053
4-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]butan-2-one
CID 116873901
3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol
CID 116872868
3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde
CID 116872346
3-(2-methoxy-4,5-dimethylphenyl)-3-(trifluoromethyl)oxetane
CID 116875861
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
[3-(5-chloro-4-methoxy-2-methylphenyl)oxetan-3-yl]methanol
CID 116829719
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone
CID 116873741
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane?
The IUPAC name of 3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane (CID 116876485) is 3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane.
What is the SMILES notation for 3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane?
The canonical SMILES for 3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane is COc1cc(C)c(C2(Cl)COC2)cc1C.
What is the InChIKey of 3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane?
The InChIKey is DPJITZVCWYHCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8-5-11(14-3)9(2)4-10(8)12(13)6-15-7-12/h4-5H,6-7H2,1-3H3.
What are the key properties of 3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane?
3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane has a molecular weight of 226.70 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane is sourced from PubChem (CID 116876485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).