2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane

C14H17ClO3 — CID 58165318

IUPAC2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane
SMILESCC1(C)COC1c1ccc(OCC2CO2)c(Cl)c1
InChIInChI=1S/C14H17ClO3/c1-14(2)8-18-13(14)9-3-4-12(11(15)5-9)17-7-10-6-16-10/h3-5,10,13H,6-8H2,1-2H3
InChIKeyNEEYLHRFCJMHFO-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.22
Rot. Bonds4

About 2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane

2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane (PubChem CID 58165318) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane.

Molecular Properties

Compound Name2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane
PubChem CID58165318
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane
SMILESCC1(C)COC1c1ccc(OCC2CO2)c(Cl)c1
InChIInChI=1S/C14H17ClO3/c1-14(2)8-18-13(14)9-3-4-12(11(15)5-9)17-7-10-6-16-10/h3-5,10,13H,6-8H2,1-2H3
InChIKeyNEEYLHRFCJMHFO-UHFFFAOYSA-N
XLogP3.22
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.22
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

3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
2-[[2-chloro-4-[2-(3-chloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]oxirane
CID 163950191
2-[(4,5-dichloro-2-methoxyphenoxy)methyl]oxirane
CID 58044663
2-[4-[1-[4-(2,2-dimethylcyclobutyl)-2-methylphenoxy]propan-2-yloxy]-3-methylphenyl]-3,3-dimethyloxetane
CID 143239785
2-[3-[2-[5-(3,3-dimethyloxetan-2-yl)-2-methoxyphenyl]propan-2-yl]-4-methoxyphenyl]-3,3-dimethyloxetane
CID 58785505
2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane
CID 21396205
4-[3-chloro-4-[[(2S)-oxiran-2-yl]methoxy]phenyl]sulfonylmorpholine
CID 7111818
(2S)-2-[(3-chloro-4-methylphenoxy)methyl]oxirane
CID 40802006
3,3-dimethyl-4-(oxiran-2-ylmethoxy)-1H-indol-2-one
CID 20806618
2-[[2-methyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane
CID 23143354
2-chloro-4-methoxy-5-(oxiran-2-ylmethoxy)aniline
CID 89105920
5-chloro-2-[[(2R)-oxiran-2-yl]methoxy]benzaldehyde
CID 10703784

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane?
The IUPAC name of 2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane (CID 58165318) is 2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane.
What is the SMILES notation for 2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane?
The canonical SMILES for 2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane is CC1(C)COC1c1ccc(OCC2CO2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane?
The InChIKey is NEEYLHRFCJMHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-14(2)8-18-13(14)9-3-4-12(11(15)5-9)17-7-10-6-16-10/h3-5,10,13H,6-8H2,1-2H3.
What are the key properties of 2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane?
2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane has a molecular weight of 268.74 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(oxiran-2-ylmethoxy)phenyl]-3,3-dimethyloxetane is sourced from PubChem (CID 58165318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).