2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane

C11H13ClO2 — CID 116863459

IUPAC2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane
SMILESCCOc1ccc(C2OC2C)cc1Cl
InChIInChI=1S/C11H13ClO2/c1-3-13-10-5-4-8(6-9(10)12)11-7(2)14-11/h4-7,11H,3H2,1-2H3
InChIKeyMNVNBLHHJQWYTF-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.20
Rot. Bonds3

About 2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane

2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane (PubChem CID 116863459) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane.

Molecular Properties

Compound Name2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane
PubChem CID116863459
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane
SMILESCCOc1ccc(C2OC2C)cc1Cl
InChIInChI=1S/C11H13ClO2/c1-3-13-10-5-4-8(6-9(10)12)11-7(2)14-11/h4-7,11H,3H2,1-2H3
InChIKeyMNVNBLHHJQWYTF-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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-(4-ethoxy-3-methylphenyl)-3-methyloxirane
CID 116863457
2-(3-chloro-4-ethoxyphenyl)aziridine
CID 82469286
2-(3-chloro-4-ethoxyphenyl)morpholine
CID 82293187
(2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154638802
2-(3-chloro-4-ethoxyphenyl)thiomorpholine
CID 82300236
2-[1-(5-chloro-2-ethoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83933319
(3-chloro-4-ethoxy-N-methylanilino)methanethiol
CID 115227766
2-(3-chloro-4-ethoxyphenyl)propan-2-ol
CID 116963403
2-chloro-1-ethoxy-4-isocyanobenzene
CID 153308113
3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline
CID 104860046
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane?
The IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane (CID 116863459) is 2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane.
What is the SMILES notation for 2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane?
The canonical SMILES for 2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane is CCOc1ccc(C2OC2C)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane?
The InChIKey is MNVNBLHHJQWYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-3-13-10-5-4-8(6-9(10)12)11-7(2)14-11/h4-7,11H,3H2,1-2H3.
What are the key properties of 2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane?
2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane has a molecular weight of 212.68 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane is sourced from PubChem (CID 116863459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).