1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol

C16H21BrO3 — CID 104543058

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol
SMILESOC(CCC1CCCCO1)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H21BrO3/c17-12-9-11-6-8-20-16(11)14(10-12)15(18)5-4-13-3-1-2-7-19-13/h9-10,13,15,18H,1-8H2
InChIKeyCBCOIDSALPJLMX-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.77
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol (PubChem CID 104543058) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol
PubChem CID104543058
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol
SMILESOC(CCC1CCCCO1)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H21BrO3/c17-12-9-11-6-8-20-16(11)14(10-12)15(18)5-4-13-3-1-2-7-19-13/h9-10,13,15,18H,1-8H2
InChIKeyCBCOIDSALPJLMX-UHFFFAOYSA-N
XLogP3.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-cyclobutylethanol
CID 103165529
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one
CID 104541265
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(oxan-2-yl)butan-2-one
CID 115796925
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(oxan-2-yl)ethanamine
CID 104756798
1-(2,5-dibromothiophen-3-yl)-3-(oxan-2-yl)propan-1-ol
CID 63952380
1-(5-bromo-2-chlorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 115809368
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(oxan-4-yl)methanol
CID 113425147
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxolan-2-yl)propan-1-one
CID 104541335
7-[1-bromo-3-(oxolan-2-yl)propyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104544096
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(oxolan-2-yl)ethanol
CID 104543084
5-bromo-7-[bromo(cyclopentyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543668

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol (CID 104543058) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol is OC(CCC1CCCCO1)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol?
The InChIKey is CBCOIDSALPJLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c17-12-9-11-6-8-20-16(11)14(10-12)15(18)5-4-13-3-1-2-7-19-13/h9-10,13,15,18H,1-8H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol has a molecular weight of 341.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-ol is sourced from PubChem (CID 104543058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).