3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane

C14H19ClO3 — CID 63015882

IUPAC3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane
SMILESCOc1ccc(CC(Cl)C2CCOC2)cc1OC
InChIInChI=1S/C14H19ClO3/c1-16-13-4-3-10(8-14(13)17-2)7-12(15)11-5-6-18-9-11/h3-4,8,11-12H,5-7,9H2,1-2H3
InChIKeyFWNRHZDIJJDYHG-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.89
Rot. Bonds5

About 3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane

3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane (PubChem CID 63015882) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane.

Molecular Properties

Compound Name3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane
PubChem CID63015882
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane
SMILESCOc1ccc(CC(Cl)C2CCOC2)cc1OC
InChIInChI=1S/C14H19ClO3/c1-16-13-4-3-10(8-14(13)17-2)7-12(15)11-5-6-18-9-11/h3-4,8,11-12H,5-7,9H2,1-2H3
InChIKeyFWNRHZDIJJDYHG-UHFFFAOYSA-N
XLogP2.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 61276602
3-[2-(3-bromophenyl)-1-chloroethyl]oxolane
CID 63016850
(3,4-dimethoxyphenyl)-(oxolan-3-yl)methanamine
CID 61271784
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]oxan-3-amine
CID 63359784
N-ethyl-2-(3-fluoro-4-methoxyphenyl)-1-(oxolan-3-yl)ethanamine
CID 65330085
3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane
CID 61278720
4-(2-bromo-2-cyclopentylethyl)-1,2-dimethoxybenzene
CID 63017232
2-(5-chloro-2-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)ethanamine
CID 65330019
(2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide
CID 66750690
2-(3,4-dimethoxyphenyl)-N-(oxolan-3-yl)acetamide
CID 77089658
2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine
CID 65334383
4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene
CID 79307803

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane?
The IUPAC name of 3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane (CID 63015882) is 3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane.
What is the SMILES notation for 3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane?
The canonical SMILES for 3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane is COc1ccc(CC(Cl)C2CCOC2)cc1OC.
What is the InChIKey of 3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane?
The InChIKey is FWNRHZDIJJDYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-16-13-4-3-10(8-14(13)17-2)7-12(15)11-5-6-18-9-11/h3-4,8,11-12H,5-7,9H2,1-2H3.
What are the key properties of 3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane?
3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane has a molecular weight of 270.76 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]oxolane is sourced from PubChem (CID 63015882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).