2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid

C13H13BrO4 — CID 117498128

IUPAC2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
SMILESCC(C(=O)O)c1c2c(c(Br)c3c1OCC3)OCC2
InChIInChI=1S/C13H13BrO4/c1-6(13(15)16)9-7-2-4-18-12(7)10(14)8-3-5-17-11(8)9/h6H,2-5H2,1H3,(H,15,16)
InChIKeyQYNYOSWFHNJMHK-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.51
Rot. Bonds2

About 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid

2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid (PubChem CID 117498128) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
PubChem CID117498128
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
SMILESCC(C(=O)O)c1c2c(c(Br)c3c1OCC3)OCC2
InChIInChI=1S/C13H13BrO4/c1-6(13(15)16)9-7-2-4-18-12(7)10(14)8-3-5-17-11(8)9/h6H,2-5H2,1H3,(H,15,16)
InChIKeyQYNYOSWFHNJMHK-UHFFFAOYSA-N
XLogP2.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid
CID 116986702
3-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butan-1-amine
CID 117497211
2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117484849
1-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)ethanone
CID 115010612
methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate
CID 116986374
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490198
3-amino-2-(4-hydroxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
CID 117416727
N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine
CID 116986352
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117484672
4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one
CID 116986455
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid
CID 117469926
methyl 5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylate
CID 116986453

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid?
The IUPAC name of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid (CID 117498128) is 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid.
What is the SMILES notation for 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid?
The canonical SMILES for 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid is CC(C(=O)O)c1c2c(c(Br)c3c1OCC3)OCC2.
What is the InChIKey of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid?
The InChIKey is QYNYOSWFHNJMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-6(13(15)16)9-7-2-4-18-12(7)10(14)8-3-5-17-11(8)9/h6H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid?
2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid has a molecular weight of 313.15 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid is sourced from PubChem (CID 117498128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).