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

C24H20FNO4 — CID 139560019

IUPAC2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3c(F)cccc3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C24H20FNO4/c25-21-6-2-5-18(12-22(27)28)24(21)30-14-16-10-19-7-8-29-23(19)20(11-16)17-4-1-3-15(9-17)13-26/h1-11H,12-14,26H2,(H,27,28)
InChIKeyKTINLLWTPCYJDJ-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.90
Rot. Bonds7

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

2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid (PubChem CID 139560019) has the molecular formula C24H20FNO4 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid
PubChem CID139560019
Molecular FormulaC24H20FNO4
Molecular Weight405.43 g/mol
Exact Mass405.14
IUPAC Name2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3c(F)cccc3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C24H20FNO4/c25-21-6-2-5-18(12-22(27)28)24(21)30-14-16-10-19-7-8-29-23(19)20(11-16)17-4-1-3-15(9-17)13-26/h1-11H,12-14,26H2,(H,27,28)
InChIKeyKTINLLWTPCYJDJ-UHFFFAOYSA-N
XLogP4.90
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.90
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]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid (CID 139560019) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid is NCc1cccc(-c2cc(COc3c(F)cccc3CC(=O)O)cc3ccoc23)c1.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid?
The InChIKey is KTINLLWTPCYJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO4/c25-21-6-2-5-18(12-22(27)28)24(21)30-14-16-10-19-7-8-29-23(19)20(11-16)17-4-1-3-15(9-17)13-26/h1-11H,12-14,26H2,(H,27,28).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetic acid has a molecular weight of 405.43 g/mol, XLogP of 4.90, 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]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 139560019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).