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

C31H28N2O5 — CID 139560049

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(COCc4cccnc4)oc23)c1
InChIInChI=1S/C31H28N2O5/c32-16-21-5-3-8-24(11-21)28-13-23(19-37-29-9-2-1-7-25(29)15-30(34)35)12-26-14-27(38-31(26)28)20-36-18-22-6-4-10-33-17-22/h1-14,17H,15-16,18-20,32H2,(H,34,35)
InChIKeyKJCZSCKOFWNQLF-UHFFFAOYSA-N
MW508.57 g/mol
LogP5.88
Rot. Bonds11

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

2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560049) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560049
Molecular FormulaC31H28N2O5
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(COCc4cccnc4)oc23)c1
InChIInChI=1S/C31H28N2O5/c32-16-21-5-3-8-24(11-21)28-13-23(19-37-29-9-2-1-7-25(29)15-30(34)35)12-26-14-27(38-31(26)28)20-36-18-22-6-4-10-33-17-22/h1-14,17H,15-16,18-20,32H2,(H,34,35)
InChIKeyKJCZSCKOFWNQLF-UHFFFAOYSA-N
XLogP5.88
TPSA107.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560049) is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(COCc4cccnc4)oc23)c1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is KJCZSCKOFWNQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c32-16-21-5-3-8-24(11-21)28-13-23(19-37-29-9-2-1-7-25(29)15-30(34)35)12-26-14-27(38-31(26)28)20-36-18-22-6-4-10-33-17-22/h1-14,17H,15-16,18-20,32H2,(H,34,35).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 508.57 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(pyridin-3-ylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).