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

C24H19F2NO4 — CID 139560085

IUPAC2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(F)oc23)c1F
InChIInChI=1S/C24H19F2NO4/c25-21-10-17-8-14(13-30-20-7-2-1-4-15(20)11-22(28)29)9-19(24(17)31-21)18-6-3-5-16(12-27)23(18)26/h1-10H,11-13,27H2,(H,28,29)
InChIKeyXQJLRSXRCGHRTK-UHFFFAOYSA-N
MW423.42 g/mol
LogP5.04
Rot. Bonds7

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

2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560085) has the molecular formula C24H19F2NO4 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560085
Molecular FormulaC24H19F2NO4
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(F)oc23)c1F
InChIInChI=1S/C24H19F2NO4/c25-21-10-17-8-14(13-30-20-7-2-1-4-15(20)11-22(28)29)9-19(24(17)31-21)18-6-3-5-16(12-27)23(18)26/h1-10H,11-13,27H2,(H,28,29)
InChIKeyXQJLRSXRCGHRTK-UHFFFAOYSA-N
XLogP5.04
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 55.04
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)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560085) is 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(F)oc23)c1F.
What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is XQJLRSXRCGHRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO4/c25-21-10-17-8-14(13-30-20-7-2-1-4-15(20)11-22(28)29)9-19(24(17)31-21)18-6-3-5-16(12-27)23(18)26/h1-10H,11-13,27H2,(H,28,29).
What are the key properties of 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 423.42 g/mol, XLogP of 5.04, 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)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).