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

C26H24FNO4 — CID 139560050

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid
SMILESCCc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(F)cc3c2)c1
InChIInChI=1S/C26H24FNO4/c1-2-16-6-7-20(13-25(29)30)23(11-16)31-15-18-9-21-12-24(27)32-26(21)22(10-18)19-5-3-4-17(8-19)14-28/h3-12H,2,13-15,28H2,1H3,(H,29,30)
InChIKeyKJZDXVMJQXXUGX-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.47
Rot. Bonds8

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

2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid (PubChem CID 139560050) has the molecular formula C26H24FNO4 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid
PubChem CID139560050
Molecular FormulaC26H24FNO4
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid
SMILESCCc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(F)cc3c2)c1
InChIInChI=1S/C26H24FNO4/c1-2-16-6-7-20(13-25(29)30)23(11-16)31-15-18-9-21-12-24(27)32-26(21)22(10-18)19-5-3-4-17(8-19)14-28/h3-12H,2,13-15,28H2,1H3,(H,29,30)
InChIKeyKJZDXVMJQXXUGX-UHFFFAOYSA-N
XLogP5.47
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.47
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)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid (CID 139560050) is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid is CCc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(F)cc3c2)c1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid?
The InChIKey is KJZDXVMJQXXUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4/c1-2-16-6-7-20(13-25(29)30)23(11-16)31-15-18-9-21-12-24(27)32-26(21)22(10-18)19-5-3-4-17(8-19)14-28/h3-12H,2,13-15,28H2,1H3,(H,29,30).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid has a molecular weight of 433.48 g/mol, XLogP of 5.47, 8 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)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid is sourced from PubChem (CID 139560050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).