2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane

C15H20BrClO2 — CID 113438441

IUPAC2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane
SMILESCCCOc1ccc(C(Cl)C2(C)CCCO2)cc1Br
InChIInChI=1S/C15H20BrClO2/c1-3-8-18-13-6-5-11(10-12(13)16)14(17)15(2)7-4-9-19-15/h5-6,10,14H,3-4,7-9H2,1-2H3
InChIKeyIBXSKFHWBZZADD-UHFFFAOYSA-N
MW347.68 g/mol
LogP5.09
Rot. Bonds5

About 2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane

2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane (PubChem CID 113438441) has the molecular formula C15H20BrClO2 and a molecular weight of 347.68 g/mol. Its IUPAC name is 2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane.

Molecular Properties

Compound Name2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane
PubChem CID113438441
Molecular FormulaC15H20BrClO2
Molecular Weight347.68 g/mol
Exact Mass346.03
IUPAC Name2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane
SMILESCCCOc1ccc(C(Cl)C2(C)CCCO2)cc1Br
InChIInChI=1S/C15H20BrClO2/c1-3-8-18-13-6-5-11(10-12(13)16)14(17)15(2)7-4-9-19-15/h5-6,10,14H,3-4,7-9H2,1-2H3
InChIKeyIBXSKFHWBZZADD-UHFFFAOYSA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.68
LogP ≤ 55.09
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

2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene
CID 106828645
2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
CID 104661944
1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106827181
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene
CID 104661921
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
CID 104661972
2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
CID 104662005
1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine
CID 104657835

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane?
The IUPAC name of 2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane (CID 113438441) is 2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane.
What is the SMILES notation for 2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane?
The canonical SMILES for 2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane is CCCOc1ccc(C(Cl)C2(C)CCCO2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane?
The InChIKey is IBXSKFHWBZZADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO2/c1-3-8-18-13-6-5-11(10-12(13)16)14(17)15(2)7-4-9-19-15/h5-6,10,14H,3-4,7-9H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane?
2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane has a molecular weight of 347.68 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane is sourced from PubChem (CID 113438441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).