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

C26H24FNO4 — CID 139560106

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3occc3c2)cc1C
InChIInChI=1S/C26H24FNO4/c1-15-8-20(12-24(29)30)23(9-16(15)2)32-14-17-10-18-6-7-31-26(18)22(11-17)21-5-3-4-19(13-28)25(21)27/h3-11H,12-14,28H2,1-2H3,(H,29,30)
InChIKeyUCYNSUNMEBYWKG-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.52
Rot. Bonds7

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

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid (PubChem CID 139560106) has the molecular formula C26H24FNO4 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
PubChem CID139560106
Molecular FormulaC26H24FNO4
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3occc3c2)cc1C
InChIInChI=1S/C26H24FNO4/c1-15-8-20(12-24(29)30)23(9-16(15)2)32-14-17-10-18-6-7-31-26(18)22(11-17)21-5-3-4-19(13-28)25(21)27/h3-11H,12-14,28H2,1-2H3,(H,29,30)
InChIKeyUCYNSUNMEBYWKG-UHFFFAOYSA-N
XLogP5.52
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.52
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]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid (CID 139560106) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid is Cc1cc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3occc3c2)cc1C.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid?
The InChIKey is UCYNSUNMEBYWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4/c1-15-8-20(12-24(29)30)23(9-16(15)2)32-14-17-10-18-6-7-31-26(18)22(11-17)21-5-3-4-19(13-28)25(21)27/h3-11H,12-14,28H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid has a molecular weight of 433.48 g/mol, XLogP of 5.52, 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]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 139560106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).