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

C28H28FNO4 — CID 139560104

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCC(C)Cc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1
InChIInChI=1S/C28H28FNO4/c1-17(2)10-22-13-21-11-18(16-33-25-9-4-3-6-19(25)14-26(31)32)12-24(28(21)34-22)23-8-5-7-20(15-30)27(23)29/h3-9,11-13,17H,10,14-16,30H2,1-2H3,(H,31,32)
InChIKeyBJARZHDXMNCBPF-UHFFFAOYSA-N
MW461.53 g/mol
LogP6.10
Rot. Bonds9

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

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560104) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560104
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCC(C)Cc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1
InChIInChI=1S/C28H28FNO4/c1-17(2)10-22-13-21-11-18(16-33-25-9-4-3-6-19(25)14-26(31)32)12-24(28(21)34-22)23-8-5-7-20(15-30)27(23)29/h3-9,11-13,17H,10,14-16,30H2,1-2H3,(H,31,32)
InChIKeyBJARZHDXMNCBPF-UHFFFAOYSA-N
XLogP6.10
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.10
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]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560104) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is CC(C)Cc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3F)c2o1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is BJARZHDXMNCBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-17(2)10-22-13-21-11-18(16-33-25-9-4-3-6-19(25)14-26(31)32)12-24(28(21)34-22)23-8-5-7-20(15-30)27(23)29/h3-9,11-13,17H,10,14-16,30H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 461.53 g/mol, XLogP of 6.10, 9 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]-2-(2-methylpropyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).