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

C28H23NO4 — CID 139560267

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccc4ccccc4c3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C28H23NO4/c29-16-18-4-3-6-21(12-18)24-14-19(13-22-10-11-32-28(22)24)17-33-26-9-8-20-5-1-2-7-23(20)25(26)15-27(30)31/h1-14H,15-17,29H2,(H,30,31)
InChIKeyOHPQNWCVFLIBKM-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.92
Rot. Bonds7

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

2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid (PubChem CID 139560267) has the molecular formula C28H23NO4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid
PubChem CID139560267
Molecular FormulaC28H23NO4
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccc4ccccc4c3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C28H23NO4/c29-16-18-4-3-6-21(12-18)24-14-19(13-22-10-11-32-28(22)24)17-33-26-9-8-20-5-1-2-7-23(20)25(26)15-27(30)31/h1-14H,15-17,29H2,(H,30,31)
InChIKeyOHPQNWCVFLIBKM-UHFFFAOYSA-N
XLogP5.92
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid (CID 139560267) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid is NCc1cccc(-c2cc(COc3ccc4ccccc4c3CC(=O)O)cc3ccoc23)c1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid?
The InChIKey is OHPQNWCVFLIBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO4/c29-16-18-4-3-6-21(12-18)24-14-19(13-22-10-11-32-28(22)24)17-33-26-9-8-20-5-1-2-7-23(20)25(26)15-27(30)31/h1-14H,15-17,29H2,(H,30,31).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid has a molecular weight of 437.50 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 139560267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).