5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran

C18H25BrO2 — CID 107294488

IUPAC5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Br)CCC3CCCCO3)cc21
InChIInChI=1S/C18H25BrO2/c1-18(2)12-21-17-9-6-13(11-15(17)18)16(19)8-7-14-5-3-4-10-20-14/h6,9,11,14,16H,3-5,7-8,10,12H2,1-2H3
InChIKeyDOJHTMOVKUOADH-UHFFFAOYSA-N
MW353.30 g/mol
LogP5.14
Rot. Bonds4

About 5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran

5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107294488) has the molecular formula C18H25BrO2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran
PubChem CID107294488
Molecular FormulaC18H25BrO2
Molecular Weight353.30 g/mol
Exact Mass352.10
IUPAC Name5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Br)CCC3CCCCO3)cc21
InChIInChI=1S/C18H25BrO2/c1-18(2)12-21-17-9-6-13(11-15(17)18)16(19)8-7-14-5-3-4-10-20-14/h6,9,11,14,16H,3-5,7-8,10,12H2,1-2H3
InChIKeyDOJHTMOVKUOADH-UHFFFAOYSA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran with MolForge

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Related Compounds

1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-(oxan-2-yl)propan-1-ol
CID 107294030
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
CID 63953389
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxane
CID 63952188
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methyl-1-(oxan-2-yl)methanamine
CID 107293658
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane
CID 63953795
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane
CID 63951386
3-cyclopentyl-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-methylpropan-1-amine
CID 107293631
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane
CID 65158117
5-(1-chloro-2-cycloheptylethyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294337
2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
CID 65158160
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxolane
CID 65158211
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane
CID 65158164

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran (CID 107294488) is 5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran is CC1(C)COc2ccc(C(Br)CCC3CCCCO3)cc21.
What is the InChIKey of 5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is DOJHTMOVKUOADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO2/c1-18(2)12-21-17-9-6-13(11-15(17)18)16(19)8-7-14-5-3-4-10-20-14/h6,9,11,14,16H,3-5,7-8,10,12H2,1-2H3.
What are the key properties of 5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran?
5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 353.30 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107294488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).