3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane

C14H19ClO3 — CID 79762632

IUPAC3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane
SMILESCOc1ccc(OC)c(C(Cl)C2CCOC2C)c1
InChIInChI=1S/C14H19ClO3/c1-9-11(6-7-18-9)14(15)12-8-10(16-2)4-5-13(12)17-3/h4-5,8-9,11,14H,6-7H2,1-3H3
InChIKeyDJBCGYJKQKVUBW-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.41
Rot. Bonds4

About 3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane

3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane (PubChem CID 79762632) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane
PubChem CID79762632
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane
SMILESCOc1ccc(OC)c(C(Cl)C2CCOC2C)c1
InChIInChI=1S/C14H19ClO3/c1-9-11(6-7-18-9)14(15)12-8-10(16-2)4-5-13(12)17-3/h4-5,8-9,11,14H,6-7H2,1-3H3
InChIKeyDJBCGYJKQKVUBW-UHFFFAOYSA-N
XLogP3.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.41
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

3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
CID 79763359
2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane
CID 62215354
1-(5-chloro-2-methoxyphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 113425485
1-(2-chloro-4-methoxyphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 79760034
2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63429581
(5-fluoro-2-methoxyphenyl)-(2-methyloxolan-3-yl)methanol
CID 79763340
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
1-(2,5-dimethoxyphenyl)-N-methyl-2-(2-methyloxolan-3-yl)sulfanylethanamine
CID 107762559
2-[chloro-(2,5-dimethoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893752
2-(1-chloro-2-cyclopentylethyl)-1,4-dimethoxybenzene
CID 63429282
(2-methyloxolan-3-yl)-(2,4,6-trimethoxyphenyl)methanol
CID 79763064
(2-methyloxolan-3-yl)-(2,4,6-trimethoxyphenyl)methanamine
CID 79759527

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane?
The IUPAC name of 3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane (CID 79762632) is 3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane.
What is the SMILES notation for 3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane?
The canonical SMILES for 3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane is COc1ccc(OC)c(C(Cl)C2CCOC2C)c1.
What is the InChIKey of 3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane?
The InChIKey is DJBCGYJKQKVUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-9-11(6-7-18-9)14(15)12-8-10(16-2)4-5-13(12)17-3/h4-5,8-9,11,14H,6-7H2,1-3H3.
What are the key properties of 3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane?
3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane has a molecular weight of 270.76 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane is sourced from PubChem (CID 79762632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).