1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene

C14H19ClO3 — CID 114018894

IUPAC1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene
SMILESCCCOC1C(Cl)CC1Oc1ccc(OC)cc1
InChIInChI=1S/C14H19ClO3/c1-3-8-17-14-12(15)9-13(14)18-11-6-4-10(16-2)5-7-11/h4-7,12-14H,3,8-9H2,1-2H3
InChIKeyVMCHUHOJSHVNIX-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.25
Rot. Bonds6

About 1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene

1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene (PubChem CID 114018894) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene.

Molecular Properties

Compound Name1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene
PubChem CID114018894
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene
SMILESCCCOC1C(Cl)CC1Oc1ccc(OC)cc1
InChIInChI=1S/C14H19ClO3/c1-3-8-17-14-12(15)9-13(14)18-11-6-4-10(16-2)5-7-11/h4-7,12-14H,3,8-9H2,1-2H3
InChIKeyVMCHUHOJSHVNIX-UHFFFAOYSA-N
XLogP3.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene?
The IUPAC name of 1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene (CID 114018894) is 1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene.
What is the SMILES notation for 1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene?
The canonical SMILES for 1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene is CCCOC1C(Cl)CC1Oc1ccc(OC)cc1.
What is the InChIKey of 1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene?
The InChIKey is VMCHUHOJSHVNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-3-8-17-14-12(15)9-13(14)18-11-6-4-10(16-2)5-7-11/h4-7,12-14H,3,8-9H2,1-2H3.
What are the key properties of 1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene?
1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene has a molecular weight of 270.76 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-propoxycyclobutyl)oxy-4-methoxybenzene is sourced from PubChem (CID 114018894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).