3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid

C22H24F2O5 — CID 58566460

IUPAC3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)c2c(c1)CC(C)(C)O2
InChIInChI=1S/C22H24F2O5/c1-12(21(25)26)5-13-6-17(23)20(18(24)7-13)28-11-15-9-16(27-4)8-14-10-22(2,3)29-19(14)15/h6-9,12H,5,10-11H2,1-4H3,(H,25,26)
InChIKeyUJAOSDODUUETFE-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.53
Rot. Bonds7

About 3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid

3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 58566460) has the molecular formula C22H24F2O5 and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
PubChem CID58566460
Molecular FormulaC22H24F2O5
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)c2c(c1)CC(C)(C)O2
InChIInChI=1S/C22H24F2O5/c1-12(21(25)26)5-13-6-17(23)20(18(24)7-13)28-11-15-9-16(27-4)8-14-10-22(2,3)29-19(14)15/h6-9,12H,5,10-11H2,1-4H3,(H,25,26)
InChIKeyUJAOSDODUUETFE-UHFFFAOYSA-N
XLogP4.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid (CID 58566460) is 3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid is COc1cc(COc2c(F)cc(CC(C)C(=O)O)cc2F)c2c(c1)CC(C)(C)O2.
What is the InChIKey of 3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is UJAOSDODUUETFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O5/c1-12(21(25)26)5-13-6-17(23)20(18(24)7-13)28-11-15-9-16(27-4)8-14-10-22(2,3)29-19(14)15/h6-9,12H,5,10-11H2,1-4H3,(H,25,26).
What are the key properties of 3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid?
3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 406.43 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[(5-methoxy-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 58566460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).