4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid

C24H18FNO4 — CID 73426606

IUPAC4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3o2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H18FNO4/c25-18-9-5-15(6-10-18)20(26-19-11-7-16(8-12-19)24(28)29)14-21(27)23-13-17-3-1-2-4-22(17)30-23/h1-13,20,26H,14H2,(H,28,29)
InChIKeyOFLHJXSVIHZQIU-UHFFFAOYSA-N
MW403.41 g/mol
LogP5.70
Rot. Bonds7

About 4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid

4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid (PubChem CID 73426606) has the molecular formula C24H18FNO4 and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid
PubChem CID73426606
Molecular FormulaC24H18FNO4
Molecular Weight403.41 g/mol
Exact Mass403.12
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3o2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H18FNO4/c25-18-9-5-15(6-10-18)20(26-19-11-7-16(8-12-19)24(28)29)14-21(27)23-13-17-3-1-2-4-22(17)30-23/h1-13,20,26H,14H2,(H,28,29)
InChIKeyOFLHJXSVIHZQIU-UHFFFAOYSA-N
XLogP5.70
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.41
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid (CID 73426606) is 4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid is O=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3o2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid?
The InChIKey is OFLHJXSVIHZQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO4/c25-18-9-5-15(6-10-18)20(26-19-11-7-16(8-12-19)24(28)29)14-21(27)23-13-17-3-1-2-4-22(17)30-23/h1-13,20,26H,14H2,(H,28,29).
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid?
4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid has a molecular weight of 403.41 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzofuran-2-yl)-1-(4-fluorophenyl)-3-oxopropyl]amino]benzoic acid is sourced from PubChem (CID 73426606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).