2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane

C14H18BrClO2 — CID 65158142

IUPAC2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane
SMILESCOc1ccc(C(Cl)CCC2CCCO2)cc1Br
InChIInChI=1S/C14H18BrClO2/c1-17-14-7-4-10(9-12(14)15)13(16)6-5-11-3-2-8-18-11/h4,7,9,11,13H,2-3,5-6,8H2,1H3
InChIKeyWUEFXIOEINLOBR-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.70
Rot. Bonds5

About 2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane

2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane (PubChem CID 65158142) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane.

Molecular Properties

Compound Name2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane
PubChem CID65158142
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane
SMILESCOc1ccc(C(Cl)CCC2CCCO2)cc1Br
InChIInChI=1S/C14H18BrClO2/c1-17-14-7-4-10(9-12(14)15)13(16)6-5-11-3-2-8-18-11/h4,7,9,11,13H,2-3,5-6,8H2,1H3
InChIKeyWUEFXIOEINLOBR-UHFFFAOYSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.70
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

1-(3-bromo-4-methoxyphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156181
2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
CID 65158101
2-[3-chloro-3-(6-methoxynaphthalen-2-yl)propyl]oxolane
CID 65157833
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxolane
CID 65158211
1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 105056695
5-[1-chloro-3-(oxolan-2-yl)propyl]-1,3-dihydro-2-benzofuran
CID 65157835
2-[3-chloro-3-(4-methoxy-3,5-dimethylphenyl)propyl]oxane
CID 83067757
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65167177
1-(5-bromo-2-methoxyphenyl)-4-(oxolan-2-yl)butan-2-ol
CID 115779296
1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156118
1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114964693
2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane
CID 80534126

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane?
The IUPAC name of 2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane (CID 65158142) is 2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane.
What is the SMILES notation for 2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane?
The canonical SMILES for 2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane is COc1ccc(C(Cl)CCC2CCCO2)cc1Br.
What is the InChIKey of 2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane?
The InChIKey is WUEFXIOEINLOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c1-17-14-7-4-10(9-12(14)15)13(16)6-5-11-3-2-8-18-11/h4,7,9,11,13H,2-3,5-6,8H2,1H3.
What are the key properties of 2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane?
2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane has a molecular weight of 333.65 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane is sourced from PubChem (CID 65158142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).