3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid

C12H13BrO3 — CID 117201944

IUPAC3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid
SMILESCC(CC1COc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C12H13BrO3/c1-7(12(14)15)4-8-6-16-11-3-2-9(13)5-10(8)11/h2-3,5,7-8H,4,6H2,1H3,(H,14,15)
InChIKeyVHIFPFYWSXAPET-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.04
Rot. Bonds3

About 3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid

3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid (PubChem CID 117201944) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid
PubChem CID117201944
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid
SMILESCC(CC1COc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C12H13BrO3/c1-7(12(14)15)4-8-6-16-11-3-2-9(13)5-10(8)11/h2-3,5,7-8H,4,6H2,1H3,(H,14,15)
InChIKeyVHIFPFYWSXAPET-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 117201770
1-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propan-2-ol
CID 117201898
2-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913657
3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
CID 120535300
3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
CID 117202166
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 120516067
3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117202168
2-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913658
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid
CID 120702310
4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid
CID 81008371
2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533307
4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid (CID 117201944) is 3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid is CC(CC1COc2ccc(Br)cc21)C(=O)O.
What is the InChIKey of 3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid?
The InChIKey is VHIFPFYWSXAPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-7(12(14)15)4-8-6-16-11-3-2-9(13)5-10(8)11/h2-3,5,7-8H,4,6H2,1H3,(H,14,15).
What are the key properties of 3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid?
3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid has a molecular weight of 285.14 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117201944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).