3-[chloro-(4-ethoxyphenyl)methyl]oxolane

C13H17ClO2 — CID 61278916

IUPAC3-[chloro-(4-ethoxyphenyl)methyl]oxolane
SMILESCCOc1ccc(C(Cl)C2CCOC2)cc1
InChIInChI=1S/C13H17ClO2/c1-2-16-12-5-3-10(4-6-12)13(14)11-7-8-15-9-11/h3-6,11,13H,2,7-9H2,1H3
InChIKeyCIKSDYULJQQPAH-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.40
Rot. Bonds4

About 3-[chloro-(4-ethoxyphenyl)methyl]oxolane

3-[chloro-(4-ethoxyphenyl)methyl]oxolane (PubChem CID 61278916) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-[chloro-(4-ethoxyphenyl)methyl]oxolane.

Molecular Properties

Compound Name3-[chloro-(4-ethoxyphenyl)methyl]oxolane
PubChem CID61278916
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name3-[chloro-(4-ethoxyphenyl)methyl]oxolane
SMILESCCOc1ccc(C(Cl)C2CCOC2)cc1
InChIInChI=1S/C13H17ClO2/c1-2-16-12-5-3-10(4-6-12)13(14)11-7-8-15-9-11/h3-6,11,13H,2,7-9H2,1H3
InChIKeyCIKSDYULJQQPAH-UHFFFAOYSA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[chloro-(4-ethylphenyl)methyl]oxolane
CID 61277504
2-(4-ethoxyphenoxy)-1-(oxolan-3-yl)ethanamine
CID 104748364
3-(4-ethoxyphenyl)-3-(oxan-4-yl)propan-1-amine
CID 112517181
2-(4-butan-2-ylphenoxy)-1-(oxolan-3-yl)ethanamine
CID 107664229
1-(oxolan-3-yl)-2-(4-propan-2-ylphenoxy)ethanamine
CID 113448536
1-(4-ethoxyphenyl)-N,N'-dimethyl-N'-(oxolan-3-yl)ethane-1,2-diamine
CID 82734630
(4-butoxyphenyl)-(oxan-4-yl)methanol
CID 105097491
1-(oxolan-3-yl)-2-(4-propoxyphenoxy)ethanol
CID 104753632
2-(4-ethylphenoxy)-1-(oxolan-3-yl)ethanol
CID 113449273
N-[(4-methoxyphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276481
N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655195
[(3,4-diethoxyphenyl)-(oxolan-3-yl)methyl]hydrazine
CID 105229485

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(4-ethoxyphenyl)methyl]oxolane?
The IUPAC name of 3-[chloro-(4-ethoxyphenyl)methyl]oxolane (CID 61278916) is 3-[chloro-(4-ethoxyphenyl)methyl]oxolane.
What is the SMILES notation for 3-[chloro-(4-ethoxyphenyl)methyl]oxolane?
The canonical SMILES for 3-[chloro-(4-ethoxyphenyl)methyl]oxolane is CCOc1ccc(C(Cl)C2CCOC2)cc1.
What is the InChIKey of 3-[chloro-(4-ethoxyphenyl)methyl]oxolane?
The InChIKey is CIKSDYULJQQPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-2-16-12-5-3-10(4-6-12)13(14)11-7-8-15-9-11/h3-6,11,13H,2,7-9H2,1H3.
What are the key properties of 3-[chloro-(4-ethoxyphenyl)methyl]oxolane?
3-[chloro-(4-ethoxyphenyl)methyl]oxolane has a molecular weight of 240.73 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(4-ethoxyphenyl)methyl]oxolane is sourced from PubChem (CID 61278916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).