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

C26H25NO4 — CID 139560282

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid
SMILESCCc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3occc3c2)c1
InChIInChI=1S/C26H25NO4/c1-2-17-6-7-21(14-25(28)29)24(13-17)31-16-19-11-22-8-9-30-26(22)23(12-19)20-5-3-4-18(10-20)15-27/h3-13H,2,14-16,27H2,1H3,(H,28,29)
InChIKeyFWGJHILTDFBNOA-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.33
Rot. Bonds8

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

2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid (PubChem CID 139560282) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid
PubChem CID139560282
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid
SMILESCCc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3occc3c2)c1
InChIInChI=1S/C26H25NO4/c1-2-17-6-7-21(14-25(28)29)24(13-17)31-16-19-11-22-8-9-30-26(22)23(12-19)20-5-3-4-18(10-20)15-27/h3-13H,2,14-16,27H2,1H3,(H,28,29)
InChIKeyFWGJHILTDFBNOA-UHFFFAOYSA-N
XLogP5.33
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.33
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]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid (CID 139560282) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid is CCc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3occc3c2)c1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid?
The InChIKey is FWGJHILTDFBNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-2-17-6-7-21(14-25(28)29)24(13-17)31-16-19-11-22-8-9-30-26(22)23(12-19)20-5-3-4-18(10-20)15-27/h3-13H,2,14-16,27H2,1H3,(H,28,29).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid has a molecular weight of 415.49 g/mol, XLogP of 5.33, 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]-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetic acid is sourced from PubChem (CID 139560282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).