3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid

C25H30F2O4 — CID 58566369

IUPAC3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid
SMILESCC(C)CCc1c(CCC(=O)O)ccc(OCc2cc(F)cc3c2OC(C)(C)C3)c1F
InChIInChI=1S/C25H30F2O4/c1-15(2)5-8-20-16(7-10-22(28)29)6-9-21(23(20)27)30-14-18-12-19(26)11-17-13-25(3,4)31-24(17)18/h6,9,11-12,15H,5,7-8,10,13-14H2,1-4H3,(H,28,29)
InChIKeyBEBLZWPRKHVROK-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.86
Rot. Bonds9

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

3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid (PubChem CID 58566369) has the molecular formula C25H30F2O4 and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid
PubChem CID58566369
Molecular FormulaC25H30F2O4
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid
SMILESCC(C)CCc1c(CCC(=O)O)ccc(OCc2cc(F)cc3c2OC(C)(C)C3)c1F
InChIInChI=1S/C25H30F2O4/c1-15(2)5-8-20-16(7-10-22(28)29)6-9-21(23(20)27)30-14-18-12-19(26)11-17-13-25(3,4)31-24(17)18/h6,9,11-12,15H,5,7-8,10,13-14H2,1-4H3,(H,28,29)
InChIKeyBEBLZWPRKHVROK-UHFFFAOYSA-N
XLogP5.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid (CID 58566369) is 3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid is CC(C)CCc1c(CCC(=O)O)ccc(OCc2cc(F)cc3c2OC(C)(C)C3)c1F.
What is the InChIKey of 3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid?
The InChIKey is BEBLZWPRKHVROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2O4/c1-15(2)5-8-20-16(7-10-22(28)29)6-9-21(23(20)27)30-14-18-12-19(26)11-17-13-25(3,4)31-24(17)18/h6,9,11-12,15H,5,7-8,10,13-14H2,1-4H3,(H,28,29).
What are the key properties of 3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid?
3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid has a molecular weight of 432.51 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-(3-methylbutyl)phenyl]propanoic acid is sourced from PubChem (CID 58566369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).