3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane

C14H19BrO2 — CID 79763438

IUPAC3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane
SMILESCCOc1ccc(C(Br)C2CCOC2C)cc1
InChIInChI=1S/C14H19BrO2/c1-3-16-12-6-4-11(5-7-12)14(15)13-8-9-17-10(13)2/h4-7,10,13-14H,3,8-9H2,1-2H3
InChIKeyUBFRQOCNBRVSOZ-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.95
Rot. Bonds4

About 3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane

3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane (PubChem CID 79763438) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane
PubChem CID79763438
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane
SMILESCCOc1ccc(C(Br)C2CCOC2C)cc1
InChIInChI=1S/C14H19BrO2/c1-3-16-12-6-4-11(5-7-12)14(15)13-8-9-17-10(13)2/h4-7,10,13-14H,3,8-9H2,1-2H3
InChIKeyUBFRQOCNBRVSOZ-UHFFFAOYSA-N
XLogP3.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.95
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-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane
CID 79763525
3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane
CID 79762725
N-[(3-ethoxyphenyl)-(2-methyloxolan-3-yl)methyl]ethanamine
CID 105022346
7-[bromo-(2-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 79763081
(4-methoxyphenyl)-(2-methyloxolan-3-yl)methanamine
CID 79758244
2-[bromo-(2-methyloxolan-3-yl)methyl]dibenzofuran
CID 79755929
5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 79763080
2-[bromo-(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63437355
(2-methyloxolan-3-yl)-(4-phenoxyphenyl)methanol
CID 79755914
3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane
CID 79763347
1-(1-bromo-2-cyclohexylethyl)-4-ethoxybenzene
CID 63437137
(2-ethoxy-5-methylphenyl)-(2-methyloxolan-3-yl)methanol
CID 79762889

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane?
The IUPAC name of 3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane (CID 79763438) is 3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane.
What is the SMILES notation for 3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane?
The canonical SMILES for 3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane is CCOc1ccc(C(Br)C2CCOC2C)cc1.
What is the InChIKey of 3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane?
The InChIKey is UBFRQOCNBRVSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-16-12-6-4-11(5-7-12)14(15)13-8-9-17-10(13)2/h4-7,10,13-14H,3,8-9H2,1-2H3.
What are the key properties of 3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane?
3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane has a molecular weight of 299.21 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane is sourced from PubChem (CID 79763438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).