3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid

C13H16O4 — CID 117198928

IUPAC3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid
SMILESCOc1cccc2c1CC(CC(C)C(=O)O)O2
InChIInChI=1S/C13H16O4/c1-8(13(14)15)6-9-7-10-11(16-2)4-3-5-12(10)17-9/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)
InChIKeyHXRSFNAZVGVOFX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.11
Rot. Bonds4

About 3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid

3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid (PubChem CID 117198928) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid
PubChem CID117198928
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid
SMILESCOc1cccc2c1CC(CC(C)C(=O)O)O2
InChIInChI=1S/C13H16O4/c1-8(13(14)15)6-9-7-10-11(16-2)4-3-5-12(10)17-9/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)
InChIKeyHXRSFNAZVGVOFX-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid (CID 117198928) is 3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid is COc1cccc2c1CC(CC(C)C(=O)O)O2.
What is the InChIKey of 3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid?
The InChIKey is HXRSFNAZVGVOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(13(14)15)6-9-7-10-11(16-2)4-3-5-12(10)17-9/h3-5,8-9H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid?
3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117198928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).