2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane

C15H20BrClO3 — CID 65158101

IUPAC2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
SMILESCOc1cc(Br)c(C(Cl)CCC2CCCO2)cc1OC
InChIInChI=1S/C15H20BrClO3/c1-18-14-8-11(12(16)9-15(14)19-2)13(17)6-5-10-4-3-7-20-10/h8-10,13H,3-7H2,1-2H3
InChIKeyFNEKNHSUYAVYGE-UHFFFAOYSA-N
MW363.68 g/mol
LogP4.71
Rot. Bonds6

About 2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane

2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane (PubChem CID 65158101) has the molecular formula C15H20BrClO3 and a molecular weight of 363.68 g/mol. Its IUPAC name is 2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane.

Molecular Properties

Compound Name2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
PubChem CID65158101
Molecular FormulaC15H20BrClO3
Molecular Weight363.68 g/mol
Exact Mass362.03
IUPAC Name2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
SMILESCOc1cc(Br)c(C(Cl)CCC2CCCO2)cc1OC
InChIInChI=1S/C15H20BrClO3/c1-18-14-8-11(12(16)9-15(14)19-2)13(17)6-5-10-4-3-7-20-10/h8-10,13H,3-7H2,1-2H3
InChIKeyFNEKNHSUYAVYGE-UHFFFAOYSA-N
XLogP4.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 54.71
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

1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156118
1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953532
2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane
CID 65158142
1-(4-bromo-2,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 105056695
2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane
CID 61084782
2-[3-chloro-3-(4-methoxy-2-methylphenyl)propyl]oxolane
CID 65157754
1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene
CID 63432125
2-[3-(4-bromo-5-chloro-2-fluorophenyl)-3-chloropropyl]oxolane
CID 105399614
1-(2-bromo-4-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156141
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 103394522
2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
CID 113319573
2-[3-chloro-3-(4,5-dibromothiophen-2-yl)propyl]oxolane
CID 80534126

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane?
The IUPAC name of 2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane (CID 65158101) is 2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane.
What is the SMILES notation for 2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane?
The canonical SMILES for 2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane is COc1cc(Br)c(C(Cl)CCC2CCCO2)cc1OC.
What is the InChIKey of 2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane?
The InChIKey is FNEKNHSUYAVYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO3/c1-18-14-8-11(12(16)9-15(14)19-2)13(17)6-5-10-4-3-7-20-10/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane?
2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane has a molecular weight of 363.68 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane is sourced from PubChem (CID 65158101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).