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

C27H26FNO4 — CID 139560013

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid
SMILESCC(C)c1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3occc3c2)c1
InChIInChI=1S/C27H26FNO4/c1-16(2)18-6-7-19(13-25(30)31)24(12-18)33-15-17-10-20-8-9-32-27(20)23(11-17)22-5-3-4-21(14-29)26(22)28/h3-12,16H,13-15,29H2,1-2H3,(H,30,31)
InChIKeyZPSDMHMWHKLTHE-UHFFFAOYSA-N
MW447.51 g/mol
LogP6.03
Rot. Bonds8

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

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid (PubChem CID 139560013) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid
PubChem CID139560013
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid
SMILESCC(C)c1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3occc3c2)c1
InChIInChI=1S/C27H26FNO4/c1-16(2)18-6-7-19(13-25(30)31)24(12-18)33-15-17-10-20-8-9-32-27(20)23(11-17)22-5-3-4-21(14-29)26(22)28/h3-12,16H,13-15,29H2,1-2H3,(H,30,31)
InChIKeyZPSDMHMWHKLTHE-UHFFFAOYSA-N
XLogP6.03
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 56.03
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-propan-2-ylphenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid (CID 139560013) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid is CC(C)c1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3occc3c2)c1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid?
The InChIKey is ZPSDMHMWHKLTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-16(2)18-6-7-19(13-25(30)31)24(12-18)33-15-17-10-20-8-9-32-27(20)23(11-17)22-5-3-4-21(14-29)26(22)28/h3-12,16H,13-15,29H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid has a molecular weight of 447.51 g/mol, XLogP of 6.03, 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)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetic acid is sourced from PubChem (CID 139560013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).