3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane

C17H23BrO3 — CID 104510710

IUPAC3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane
SMILESCOc1ccc(OCCC2(CBr)CCOC2C2CC2)cc1
InChIInChI=1S/C17H23BrO3/c1-19-14-4-6-15(7-5-14)20-10-8-17(12-18)9-11-21-16(17)13-2-3-13/h4-7,13,16H,2-3,8-12H2,1H3
InChIKeyOPJFVHQLAKZKTL-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.04
Rot. Bonds7

About 3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane

3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane (PubChem CID 104510710) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is 3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane
PubChem CID104510710
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane
SMILESCOc1ccc(OCCC2(CBr)CCOC2C2CC2)cc1
InChIInChI=1S/C17H23BrO3/c1-19-14-4-6-15(7-5-14)20-10-8-17(12-18)9-11-21-16(17)13-2-3-13/h4-7,13,16H,2-3,8-12H2,1H3
InChIKeyOPJFVHQLAKZKTL-UHFFFAOYSA-N
XLogP4.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.04
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-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine
CID 114533972
3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane
CID 104510696
4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole
CID 107058291
1-[2-[1-(1-bromoethyl)cyclopropyl]ethoxy]-4-methoxybenzene
CID 106798736
3-(chloromethyl)-2-cyclopropyl-3-(3-ethoxypropyl)oxolane
CID 104510552
1-(2-chloroethoxy)-4-methoxybenzene
CID 10081150
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
4-bromo-3-[2-(4-methoxyphenoxy)ethyl]oxane
CID 106471650
[3-[2-(4-methoxyphenoxy)ethyl]oxan-3-yl]methanol
CID 66060087
ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
ethane;1-methoxy-4-(3-methoxypropoxy)benzene
CID 143283206
2-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-oxaspiro[4.5]decane
CID 102902363

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane?
The IUPAC name of 3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane (CID 104510710) is 3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane.
What is the SMILES notation for 3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane?
The canonical SMILES for 3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane is COc1ccc(OCCC2(CBr)CCOC2C2CC2)cc1.
What is the InChIKey of 3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane?
The InChIKey is OPJFVHQLAKZKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-19-14-4-6-15(7-5-14)20-10-8-17(12-18)9-11-21-16(17)13-2-3-13/h4-7,13,16H,2-3,8-12H2,1H3.
What are the key properties of 3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane?
3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane has a molecular weight of 355.27 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane is sourced from PubChem (CID 104510710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).