2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C27H26N2O6 — CID 139561038

IUPAC2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(CO)cc3c2)c1
InChIInChI=1S/C27H26N2O6/c1-16(31)29-22-6-5-20(11-26(32)33)25(12-22)34-15-18-8-21-10-23(14-30)35-27(21)24(9-18)19-4-2-3-17(7-19)13-28/h2-10,12,30H,11,13-15,28H2,1H3,(H,29,31)(H,32,33)
InChIKeyBBGOXBQGLGKGJJ-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.22
Rot. Bonds9

About 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139561038) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139561038
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(CO)cc3c2)c1
InChIInChI=1S/C27H26N2O6/c1-16(31)29-22-6-5-20(11-26(32)33)25(12-22)34-15-18-8-21-10-23(14-30)35-27(21)24(9-18)19-4-2-3-17(7-19)13-28/h2-10,12,30H,11,13-15,28H2,1H3,(H,29,31)(H,32,33)
InChIKeyBBGOXBQGLGKGJJ-UHFFFAOYSA-N
XLogP4.22
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139561038) is 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is CC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(CO)cc3c2)c1.
What is the InChIKey of 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is BBGOXBQGLGKGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-16(31)29-22-6-5-20(11-26(32)33)25(12-22)34-15-18-8-21-10-23(14-30)35-27(21)24(9-18)19-4-2-3-17(7-19)13-28/h2-10,12,30H,11,13-15,28H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 474.51 g/mol, XLogP of 4.22, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(hydroxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).