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

C25H22FNO4 — CID 139560186

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCc1coc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc12
InChIInChI=1S/C25H22FNO4/c1-15-13-31-25-20(15)9-16(10-21(25)19-7-4-6-18(12-27)24(19)26)14-30-22-8-3-2-5-17(22)11-23(28)29/h2-10,13H,11-12,14,27H2,1H3,(H,28,29)
InChIKeyYHULIGNMVNJSAE-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.21
Rot. Bonds7

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

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560186) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560186
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCc1coc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc12
InChIInChI=1S/C25H22FNO4/c1-15-13-31-25-20(15)9-16(10-21(25)19-7-4-6-18(12-27)24(19)26)14-30-22-8-3-2-5-17(22)11-23(28)29/h2-10,13H,11-12,14,27H2,1H3,(H,28,29)
InChIKeyYHULIGNMVNJSAE-UHFFFAOYSA-N
XLogP5.21
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560186) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is Cc1coc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc12.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is YHULIGNMVNJSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c1-15-13-31-25-20(15)9-16(10-21(25)19-7-4-6-18(12-27)24(19)26)14-30-22-8-3-2-5-17(22)11-23(28)29/h2-10,13H,11-12,14,27H2,1H3,(H,28,29).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 419.45 g/mol, XLogP of 5.21, 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]-3-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).