2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate

C12H11O5- — CID 22118720

IUPAC2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate
SMILESCC(C(=O)[O-])C1Cc2cc(C(=O)O)ccc2O1
InChIInChI=1S/C12H12O5/c1-6(11(13)14)10-5-8-4-7(12(15)16)2-3-9(8)17-10/h2-4,6,10H,5H2,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyGTYALOWIWYBWLB-UHFFFAOYSA-M
MW235.21 g/mol
LogP0.07
Rot. Bonds3

About 2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate

2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate (PubChem CID 22118720) has the molecular formula C12H11O5- and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate.

Molecular Properties

Compound Name2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate
PubChem CID22118720
Molecular FormulaC12H11O5-
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate
SMILESCC(C(=O)[O-])C1Cc2cc(C(=O)O)ccc2O1
InChIInChI=1S/C12H12O5/c1-6(11(13)14)10-5-8-4-7(12(15)16)2-3-9(8)17-10/h2-4,6,10H,5H2,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyGTYALOWIWYBWLB-UHFFFAOYSA-M
XLogP0.07
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate?
The IUPAC name of 2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate (CID 22118720) is 2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate.
What is the SMILES notation for 2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate?
The canonical SMILES for 2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate is CC(C(=O)[O-])C1Cc2cc(C(=O)O)ccc2O1.
What is the InChIKey of 2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate?
The InChIKey is GTYALOWIWYBWLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O5/c1-6(11(13)14)10-5-8-4-7(12(15)16)2-3-9(8)17-10/h2-4,6,10H,5H2,1H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate?
2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate has a molecular weight of 235.21 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carboxy-2,3-dihydro-1-benzofuran-2-yl)propanoate is sourced from PubChem (CID 22118720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).