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

C25H22FNO4 — CID 139560052

IUPAC2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNC(CF)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C25H22FNO4/c26-14-22(27)18-6-3-5-17(12-18)21-11-16(10-20-8-9-30-25(20)21)15-31-23-7-2-1-4-19(23)13-24(28)29/h1-12,22H,13-15,27H2,(H,28,29)
InChIKeyFFJXDLHLDCWRFD-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.28
Rot. Bonds8

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

2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560052) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560052
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNC(CF)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C25H22FNO4/c26-14-22(27)18-6-3-5-17(12-18)21-11-16(10-20-8-9-30-25(20)21)15-31-23-7-2-1-4-19(23)13-24(28)29/h1-12,22H,13-15,27H2,(H,28,29)
InChIKeyFFJXDLHLDCWRFD-UHFFFAOYSA-N
XLogP5.28
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.28
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-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560052) is 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NC(CF)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3ccoc23)c1.
What is the InChIKey of 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is FFJXDLHLDCWRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c26-14-22(27)18-6-3-5-17(12-18)21-11-16(10-20-8-9-30-25(20)21)15-31-23-7-2-1-4-19(23)13-24(28)29/h1-12,22H,13-15,27H2,(H,28,29).
What are the key properties of 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 419.45 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[3-(1-amino-2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).