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

C27H26N2O5 — CID 139561311

IUPAC2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(C)cc3c2)c1
InChIInChI=1S/C27H26N2O5/c1-16-8-22-10-19(11-24(27(22)34-16)20-5-3-4-18(9-20)14-28)15-33-25-13-23(29-17(2)30)7-6-21(25)12-26(31)32/h3-11,13H,12,14-15,28H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyXVNYBCUCIQIUMA-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.03
Rot. Bonds8

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

2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139561311) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139561311
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(C)cc3c2)c1
InChIInChI=1S/C27H26N2O5/c1-16-8-22-10-19(11-24(27(22)34-16)20-5-3-4-18(9-20)14-28)15-33-25-13-23(29-17(2)30)7-6-21(25)12-26(31)32/h3-11,13H,12,14-15,28H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyXVNYBCUCIQIUMA-UHFFFAOYSA-N
XLogP5.03
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139561311) is 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is CC(=O)Nc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3)c3oc(C)cc3c2)c1.
What is the InChIKey of 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is XVNYBCUCIQIUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16-8-22-10-19(11-24(27(22)34-16)20-5-3-4-18(9-20)14-28)15-33-25-13-23(29-17(2)30)7-6-21(25)12-26(31)32/h3-11,13H,12,14-15,28H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 458.51 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetamido-2-[[7-[3-(aminomethyl)phenyl]-2-methyl-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).