3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

C12H13BrO3 — CID 84813255

IUPAC3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
SMILESCC1Cc2cc(CCC(=O)O)cc(Br)c2O1
InChIInChI=1S/C12H13BrO3/c1-7-4-9-5-8(2-3-11(14)15)6-10(13)12(9)16-7/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeySBXAEQUEVQCXDU-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.79
Rot. Bonds3

About 3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid (PubChem CID 84813255) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
PubChem CID84813255
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
SMILESCC1Cc2cc(CCC(=O)O)cc(Br)c2O1
InChIInChI=1S/C12H13BrO3/c1-7-4-9-5-8(2-3-11(14)15)6-10(13)12(9)16-7/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeySBXAEQUEVQCXDU-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]acetic acid
CID 117495961
(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl) formate
CID 167236076
7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83903921
3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
4-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 83897017
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117466931
3-(3,5-dipropylphenyl)propanoic acid
CID 58963924
3-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 53312471
3-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
CID 117471999
3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine
CID 117477291
4-(4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid
CID 117495627

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The IUPAC name of 3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid (CID 84813255) is 3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The canonical SMILES for 3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid is CC1Cc2cc(CCC(=O)O)cc(Br)c2O1.
What is the InChIKey of 3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The InChIKey is SBXAEQUEVQCXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-7-4-9-5-8(2-3-11(14)15)6-10(13)12(9)16-7/h5-7H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid has a molecular weight of 285.14 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid is sourced from PubChem (CID 84813255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).