2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane

C14H19BrO3 — CID 81326671

IUPAC2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane
SMILESCOc1ccc(C(Br)C2CCC(C)O2)cc1OC
InChIInChI=1S/C14H19BrO3/c1-9-4-6-12(18-9)14(15)10-5-7-11(16-2)13(8-10)17-3/h5,7-9,12,14H,4,6H2,1-3H3
InChIKeyAPGIDCKNBJLGSE-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.71
Rot. Bonds4

About 2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane

2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane (PubChem CID 81326671) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane
PubChem CID81326671
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane
SMILESCOc1ccc(C(Br)C2CCC(C)O2)cc1OC
InChIInChI=1S/C14H19BrO3/c1-9-4-6-12(18-9)14(15)10-5-7-11(16-2)13(8-10)17-3/h5,7-9,12,14H,4,6H2,1-3H3
InChIKeyAPGIDCKNBJLGSE-UHFFFAOYSA-N
XLogP3.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.71
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

[(3,4-dimethoxyphenyl)-(5-methyloxolan-2-yl)methyl]hydrazine
CID 105301173
2-[bromo-(4-methoxynaphthalen-1-yl)methyl]-5-methyloxolane
CID 81327868
2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane
CID 81326767
4-[bromo(cyclobutyl)methyl]-1,2-dimethoxybenzene
CID 61085730
(3-bromo-4-methoxyphenyl)-(5-methyloxolan-2-yl)methanol
CID 81330381
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane
CID 81327276
(4-chloro-3-methoxyphenyl)-(5-methyloxolan-2-yl)methanamine
CID 105006851
(4-chloro-3-methoxyphenyl)-(5-methyloxolan-2-yl)methanol
CID 82838251
1-(3-chloro-4-methoxyphenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
CID 81330123
3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid
CID 120512446
(2-fluoro-4,5-dimethoxyphenyl)-(5-methyloxolan-2-yl)methanamine
CID 81331181
(4-bromo-2,5-dimethoxyphenyl)-(5-methyloxolan-2-yl)methanamine
CID 105056520

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane?
The IUPAC name of 2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane (CID 81326671) is 2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane.
What is the SMILES notation for 2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane?
The canonical SMILES for 2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane is COc1ccc(C(Br)C2CCC(C)O2)cc1OC.
What is the InChIKey of 2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane?
The InChIKey is APGIDCKNBJLGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-9-4-6-12(18-9)14(15)10-5-7-11(16-2)13(8-10)17-3/h5,7-9,12,14H,4,6H2,1-3H3.
What are the key properties of 2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane?
2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane has a molecular weight of 315.21 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-dimethoxyphenyl)methyl]-5-methyloxolane is sourced from PubChem (CID 81326671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).