2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid

C24H18F3NO4 — CID 139560459

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccc(F)cc3CC(=O)O)c(F)c3ccoc23)c1F
InChIInChI=1S/C24H18F3NO4/c25-16-4-5-20(14(8-16)10-21(29)30)32-12-15-9-19(24-18(23(15)27)6-7-31-24)17-3-1-2-13(11-28)22(17)26/h1-9H,10-12,28H2,(H,29,30)
InChIKeyXUDFBKHXHQCZGI-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.18
Rot. Bonds7

About 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid (PubChem CID 139560459) has the molecular formula C24H18F3NO4 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
PubChem CID139560459
Molecular FormulaC24H18F3NO4
Molecular Weight441.41 g/mol
Exact Mass441.12
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccc(F)cc3CC(=O)O)c(F)c3ccoc23)c1F
InChIInChI=1S/C24H18F3NO4/c25-16-4-5-20(14(8-16)10-21(29)30)32-12-15-9-19(24-18(23(15)27)6-7-31-24)17-3-1-2-13(11-28)22(17)26/h1-9H,10-12,28H2,(H,29,30)
InChIKeyXUDFBKHXHQCZGI-UHFFFAOYSA-N
XLogP5.18
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid (CID 139560459) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid is NCc1cccc(-c2cc(COc3ccc(F)cc3CC(=O)O)c(F)c3ccoc23)c1F.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
The InChIKey is XUDFBKHXHQCZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO4/c25-16-4-5-20(14(8-16)10-21(29)30)32-12-15-9-19(24-18(23(15)27)6-7-31-24)17-3-1-2-13(11-28)22(17)26/h1-9H,10-12,28H2,(H,29,30).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid has a molecular weight of 441.41 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid is sourced from PubChem (CID 139560459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).