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

C26H24N2O5 — CID 139561163

IUPAC2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCC(=O)Nc1ccc(OCc2cc(-c3cccc(CN)c3)c3occc3c2)c(CC(=O)O)c1
InChIInChI=1S/C26H24N2O5/c1-16(29)28-22-5-6-24(21(12-22)13-25(30)31)33-15-18-10-20-7-8-32-26(20)23(11-18)19-4-2-3-17(9-19)14-27/h2-12H,13-15,27H2,1H3,(H,28,29)(H,30,31)
InChIKeyVEGGUPKOKWVUOY-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.72
Rot. Bonds8

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

2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139561163) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139561163
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCC(=O)Nc1ccc(OCc2cc(-c3cccc(CN)c3)c3occc3c2)c(CC(=O)O)c1
InChIInChI=1S/C26H24N2O5/c1-16(29)28-22-5-6-24(21(12-22)13-25(30)31)33-15-18-10-20-7-8-32-26(20)23(11-18)19-4-2-3-17(9-19)14-27/h2-12H,13-15,27H2,1H3,(H,28,29)(H,30,31)
InChIKeyVEGGUPKOKWVUOY-UHFFFAOYSA-N
XLogP4.72
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-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-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139561163) is 2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is CC(=O)Nc1ccc(OCc2cc(-c3cccc(CN)c3)c3occc3c2)c(CC(=O)O)c1.
What is the InChIKey of 2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is VEGGUPKOKWVUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16(29)28-22-5-6-24(21(12-22)13-25(30)31)33-15-18-10-20-7-8-32-26(20)23(11-18)19-4-2-3-17(9-19)14-27/h2-12H,13-15,27H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 444.49 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetamido-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).