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

C26H24FNO5 — CID 139560703

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCOCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1
InChIInChI=1S/C26H24FNO5/c1-31-15-20-11-19-9-16(14-32-23-8-3-2-5-17(23)12-24(29)30)10-22(26(19)33-20)21-7-4-6-18(13-28)25(21)27/h2-11H,12-15,28H2,1H3,(H,29,30)
InChIKeyLLUSEIRCWNRQQZ-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.05
Rot. Bonds9

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

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560703) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560703
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCOCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1
InChIInChI=1S/C26H24FNO5/c1-31-15-20-11-19-9-16(14-32-23-8-3-2-5-17(23)12-24(29)30)10-22(26(19)33-20)21-7-4-6-18(13-28)25(21)27/h2-11H,12-15,28H2,1H3,(H,29,30)
InChIKeyLLUSEIRCWNRQQZ-UHFFFAOYSA-N
XLogP5.05
TPSA94.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560703) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is COCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is LLUSEIRCWNRQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO5/c1-31-15-20-11-19-9-16(14-32-23-8-3-2-5-17(23)12-24(29)30)10-22(26(19)33-20)21-7-4-6-18(13-28)25(21)27/h2-11H,12-15,28H2,1H3,(H,29,30).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 449.48 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).