2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane

C18H21BrO2 — CID 65157917

IUPAC2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane
SMILESCOc1ccc(C(Br)CCC2CCCO2)c2ccccc12
InChIInChI=1S/C18H21BrO2/c1-20-18-11-9-15(14-6-2-3-7-16(14)18)17(19)10-8-13-5-4-12-21-13/h2-3,6-7,9,11,13,17H,4-5,8,10,12H2,1H3
InChIKeyNRIBPKZEKYCDFI-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.24
Rot. Bonds5

About 2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane

2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane (PubChem CID 65157917) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane.

Molecular Properties

Compound Name2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane
PubChem CID65157917
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane
SMILESCOc1ccc(C(Br)CCC2CCCO2)c2ccccc12
InChIInChI=1S/C18H21BrO2/c1-20-18-11-9-15(14-6-2-3-7-16(14)18)17(19)10-8-13-5-4-12-21-13/h2-3,6-7,9,11,13,17H,4-5,8,10,12H2,1H3
InChIKeyNRIBPKZEKYCDFI-UHFFFAOYSA-N
XLogP5.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.24
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-[3-bromo-3-(4-methoxyphenyl)propyl]oxolane
CID 65158211
1-(1-bromo-2-cyclobutylethyl)-4-methoxynaphthalene
CID 103165718
(4-methoxynaphthalen-1-yl)-(oxolan-2-yl)methanamine
CID 43150779
N-ethyl-1-(2-methoxyphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 65166709
1-(4-bromonaphthalen-1-yl)-3-(oxolan-2-yl)propan-1-ol
CID 79597707
1-(2,6-dimethoxyphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 104993546
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane
CID 63953795
2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane
CID 65158142
1-(2-methoxy-5-methylphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65158286
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane
CID 65158164
2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
CID 65158101
2-[3-bromo-3-(2,5-difluorophenyl)propyl]oxolane
CID 65158065

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane?
The IUPAC name of 2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane (CID 65157917) is 2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane.
What is the SMILES notation for 2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane?
The canonical SMILES for 2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane is COc1ccc(C(Br)CCC2CCCO2)c2ccccc12.
What is the InChIKey of 2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane?
The InChIKey is NRIBPKZEKYCDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-20-18-11-9-15(14-6-2-3-7-16(14)18)17(19)10-8-13-5-4-12-21-13/h2-3,6-7,9,11,13,17H,4-5,8,10,12H2,1H3.
What are the key properties of 2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane?
2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane has a molecular weight of 349.27 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane is sourced from PubChem (CID 65157917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).