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

C28H28N2O6 — CID 139560474

IUPAC2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCOCc1cc2cc(COc3cc(NC(C)=O)ccc3CC(=O)O)cc(-c3cccc(CN)c3)c2o1
InChIInChI=1S/C28H28N2O6/c1-17(31)30-23-7-6-21(12-27(32)33)26(13-23)35-15-19-9-22-11-24(16-34-2)36-28(22)25(10-19)20-5-3-4-18(8-20)14-29/h3-11,13H,12,14-16,29H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyBYKSSHSGUPIQBX-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.87
Rot. Bonds10

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

2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560474) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560474
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCOCc1cc2cc(COc3cc(NC(C)=O)ccc3CC(=O)O)cc(-c3cccc(CN)c3)c2o1
InChIInChI=1S/C28H28N2O6/c1-17(31)30-23-7-6-21(12-27(32)33)26(13-23)35-15-19-9-22-11-24(16-34-2)36-28(22)25(10-19)20-5-3-4-18(8-20)14-29/h3-11,13H,12,14-16,29H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyBYKSSHSGUPIQBX-UHFFFAOYSA-N
XLogP4.87
TPSA124.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.87
H-Bond Donors ≤ 53
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-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560474) is 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is COCc1cc2cc(COc3cc(NC(C)=O)ccc3CC(=O)O)cc(-c3cccc(CN)c3)c2o1.
What is the InChIKey of 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is BYKSSHSGUPIQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-17(31)30-23-7-6-21(12-27(32)33)26(13-23)35-15-19-9-22-11-24(16-34-2)36-28(22)25(10-19)20-5-3-4-18(8-20)14-29/h3-11,13H,12,14-16,29H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 488.54 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 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-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).