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

C22H24F2O4 — CID 159174082

IUPAC2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
SMILESCCc1c(C(C)C(=O)O)ccc(OCc2cc(F)cc3c2OC(C)(C)C3)c1F
InChIInChI=1S/C22H24F2O4/c1-5-16-17(12(2)21(25)26)6-7-18(19(16)24)27-11-14-9-15(23)8-13-10-22(3,4)28-20(13)14/h6-9,12H,5,10-11H2,1-4H3,(H,25,26)
InChIKeyKMBFLSMGNBTRQZ-UHFFFAOYSA-N
MW390.43 g/mol
LogP5.01
Rot. Bonds6

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

2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid (PubChem CID 159174082) has the molecular formula C22H24F2O4 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
PubChem CID159174082
Molecular FormulaC22H24F2O4
Molecular Weight390.43 g/mol
Exact Mass390.16
IUPAC Name2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid
SMILESCCc1c(C(C)C(=O)O)ccc(OCc2cc(F)cc3c2OC(C)(C)C3)c1F
InChIInChI=1S/C22H24F2O4/c1-5-16-17(12(2)21(25)26)6-7-18(19(16)24)27-11-14-9-15(23)8-13-10-22(3,4)28-20(13)14/h6-9,12H,5,10-11H2,1-4H3,(H,25,26)
InChIKeyKMBFLSMGNBTRQZ-UHFFFAOYSA-N
XLogP5.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid (CID 159174082) is 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid is CCc1c(C(C)C(=O)O)ccc(OCc2cc(F)cc3c2OC(C)(C)C3)c1F.
What is the InChIKey of 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid?
The InChIKey is KMBFLSMGNBTRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O4/c1-5-16-17(12(2)21(25)26)6-7-18(19(16)24)27-11-14-9-15(23)8-13-10-22(3,4)28-20(13)14/h6-9,12H,5,10-11H2,1-4H3,(H,25,26).
What are the key properties of 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid?
2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid has a molecular weight of 390.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3-fluoro-4-[(5-fluoro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 159174082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).