5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene

C13H16Cl2O2 — CID 104673862

IUPAC5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene
SMILESCOC1C(Cl)CC1Oc1c(C)cc(Cl)cc1C
InChIInChI=1S/C13H16Cl2O2/c1-7-4-9(14)5-8(2)12(7)17-11-6-10(15)13(11)16-3/h4-5,10-11,13H,6H2,1-3H3
InChIKeyJPYGAJFBLQXYOW-UHFFFAOYSA-N
MW275.18 g/mol
LogP3.73
Rot. Bonds3

About 5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene

5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene (PubChem CID 104673862) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.18 g/mol. Its IUPAC name is 5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene
PubChem CID104673862
Molecular FormulaC13H16Cl2O2
Molecular Weight275.18 g/mol
Exact Mass274.05
IUPAC Name5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene
SMILESCOC1C(Cl)CC1Oc1c(C)cc(Cl)cc1C
InChIInChI=1S/C13H16Cl2O2/c1-7-4-9(14)5-8(2)12(7)17-11-6-10(15)13(11)16-3/h4-5,10-11,13H,6H2,1-3H3
InChIKeyJPYGAJFBLQXYOW-UHFFFAOYSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene?
The IUPAC name of 5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene (CID 104673862) is 5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene.
What is the SMILES notation for 5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene?
The canonical SMILES for 5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene is COC1C(Cl)CC1Oc1c(C)cc(Cl)cc1C.
What is the InChIKey of 5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene?
The InChIKey is JPYGAJFBLQXYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2/c1-7-4-9(14)5-8(2)12(7)17-11-6-10(15)13(11)16-3/h4-5,10-11,13H,6H2,1-3H3.
What are the key properties of 5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene?
5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene has a molecular weight of 275.18 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-chloro-2-methoxycyclobutyl)oxy-1,3-dimethylbenzene is sourced from PubChem (CID 104673862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).