2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane

C11H13ClO2 — CID 43175697

IUPAC2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane
SMILESCc1cc(OCC2CO2)cc(C)c1Cl
InChIInChI=1S/C11H13ClO2/c1-7-3-9(4-8(2)11(7)12)13-5-10-6-14-10/h3-4,10H,5-6H2,1-2H3
InChIKeyRWRGVPRFWNMIRF-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.73
Rot. Bonds3

About 2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane

2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane (PubChem CID 43175697) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane
PubChem CID43175697
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane
SMILESCc1cc(OCC2CO2)cc(C)c1Cl
InChIInChI=1S/C11H13ClO2/c1-7-3-9(4-8(2)11(7)12)13-5-10-6-14-10/h3-4,10H,5-6H2,1-2H3
InChIKeyRWRGVPRFWNMIRF-UHFFFAOYSA-N
XLogP2.73
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.73
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

(2S)-2-[(3-chloro-4-methylphenoxy)methyl]oxirane
CID 40802006
2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane
CID 101298514
2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline
CID 58618737
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(3,5-dibromophenoxy)methyl]oxirane
CID 101286971
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 18475217
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane?
The IUPAC name of 2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane (CID 43175697) is 2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane.
What is the SMILES notation for 2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane?
The canonical SMILES for 2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane is Cc1cc(OCC2CO2)cc(C)c1Cl.
What is the InChIKey of 2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane?
The InChIKey is RWRGVPRFWNMIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-7-3-9(4-8(2)11(7)12)13-5-10-6-14-10/h3-4,10H,5-6H2,1-2H3.
What are the key properties of 2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane?
2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane has a molecular weight of 212.68 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane is sourced from PubChem (CID 43175697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).