1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol

C15H21BrO3 — CID 103449362

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
SMILESCCC(O)(CC)C(O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H21BrO3/c1-3-15(18,4-2)13(17)9-11-8-12(16)7-10-5-6-19-14(10)11/h7-8,13,17-18H,3-6,9H2,1-2H3
InChIKeyRUDUKDSAPLEORA-UHFFFAOYSA-N
MW329.23 g/mol
LogP2.84
Rot. Bonds5

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol (PubChem CID 103449362) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
PubChem CID103449362
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
SMILESCCC(O)(CC)C(O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H21BrO3/c1-3-15(18,4-2)13(17)9-11-8-12(16)7-10-5-6-19-14(10)11/h7-8,13,17-18H,3-6,9H2,1-2H3
InChIKeyRUDUKDSAPLEORA-UHFFFAOYSA-N
XLogP2.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol
CID 115830884
ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
CID 113403461
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-2-amine
CID 113403543
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,6-dimethyl-4-pyridinyl)ethanol
CID 107502934
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
1-(3-bromo-5-chlorophenyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanol
CID 107947763
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(5-bromo-2-methylphenyl)ethanol
CID 115830873
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,5-dibromophenyl)ethanol
CID 115830926
[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopentylethyl]hydrazine
CID 105204527
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 104702462

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol (CID 103449362) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol is CCC(O)(CC)C(O)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol?
The InChIKey is RUDUKDSAPLEORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-3-15(18,4-2)13(17)9-11-8-12(16)7-10-5-6-19-14(10)11/h7-8,13,17-18H,3-6,9H2,1-2H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol has a molecular weight of 329.23 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 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-ethylpentane-2,3-diol is sourced from PubChem (CID 103449362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).