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

C14H18Br2O3 — CID 114826925

IUPAC4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
SMILESCOc1cc(Br)c(C(Br)C2COC(C)C2)cc1OC
InChIInChI=1S/C14H18Br2O3/c1-8-4-9(7-19-8)14(16)10-5-12(17-2)13(18-3)6-11(10)15/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyPIPFEUHFPXEAAY-UHFFFAOYSA-N
MW394.10 g/mol
LogP4.33
Rot. Bonds4

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

4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane (PubChem CID 114826925) has the molecular formula C14H18Br2O3 and a molecular weight of 394.10 g/mol. Its IUPAC name is 4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane.

Molecular Properties

Compound Name4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
PubChem CID114826925
Molecular FormulaC14H18Br2O3
Molecular Weight394.10 g/mol
Exact Mass391.96
IUPAC Name4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
SMILESCOc1cc(Br)c(C(Br)C2COC(C)C2)cc1OC
InChIInChI=1S/C14H18Br2O3/c1-8-4-9(7-19-8)14(16)10-5-12(17-2)13(18-3)6-11(10)15/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyPIPFEUHFPXEAAY-UHFFFAOYSA-N
XLogP4.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.10
LogP ≤ 54.33
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

4-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]-2-methyloxolane
CID 114826841
4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane
CID 114827053
1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 114825292
4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane
CID 114826962
2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-3-yl)ethanol
CID 115779418
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
(2-bromo-4,5-dimethoxyphenyl)-cyclopropylmethanol
CID 61087765
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol
CID 114826706
2-(5-bromo-2-methoxyphenyl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
CID 115817658
(2-bromo-4,5-dimethoxyphenyl)-(2-methyloxolan-3-yl)methanol
CID 79762979
6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114826909
4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane
CID 62905177

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane?
The IUPAC name of 4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane (CID 114826925) is 4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane.
What is the SMILES notation for 4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane?
The canonical SMILES for 4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane is COc1cc(Br)c(C(Br)C2COC(C)C2)cc1OC.
What is the InChIKey of 4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane?
The InChIKey is PIPFEUHFPXEAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O3/c1-8-4-9(7-19-8)14(16)10-5-12(17-2)13(18-3)6-11(10)15/h5-6,8-9,14H,4,7H2,1-3H3.
What are the key properties of 4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane?
4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane has a molecular weight of 394.10 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane is sourced from PubChem (CID 114826925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).