2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid

C24H26O7 — CID 71279646

IUPAC2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid
SMILESCOc1ccc(-c2cccc3c2COC3=O)c(OCC2(C(C)(C)C(=O)O)CC2)c1OC
InChIInChI=1S/C24H26O7/c1-23(2,22(26)27)24(10-11-24)13-31-19-15(8-9-18(28-3)20(19)29-4)14-6-5-7-16-17(14)12-30-21(16)25/h5-9H,10-13H2,1-4H3,(H,26,27)
InChIKeyRNSLIJRNQZIJCA-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.31
Rot. Bonds8

About 2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid

2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid (PubChem CID 71279646) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid
PubChem CID71279646
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid
SMILESCOc1ccc(-c2cccc3c2COC3=O)c(OCC2(C(C)(C)C(=O)O)CC2)c1OC
InChIInChI=1S/C24H26O7/c1-23(2,22(26)27)24(10-11-24)13-31-19-15(8-9-18(28-3)20(19)29-4)14-6-5-7-16-17(14)12-30-21(16)25/h5-9H,10-13H2,1-4H3,(H,26,27)
InChIKeyRNSLIJRNQZIJCA-UHFFFAOYSA-N
XLogP4.31
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid (CID 71279646) is 2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid is COc1ccc(-c2cccc3c2COC3=O)c(OCC2(C(C)(C)C(=O)O)CC2)c1OC.
What is the InChIKey of 2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid?
The InChIKey is RNSLIJRNQZIJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O7/c1-23(2,22(26)27)24(10-11-24)13-31-19-15(8-9-18(28-3)20(19)29-4)14-6-5-7-16-17(14)12-30-21(16)25/h5-9H,10-13H2,1-4H3,(H,26,27).
What are the key properties of 2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid?
2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid has a molecular weight of 426.47 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclopropyl]-2-methylpropanoic acid is sourced from PubChem (CID 71279646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).