4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid

C24H19NO4 — CID 73426602

IUPAC4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3o2)c2ccccc2)cc1
InChIInChI=1S/C24H19NO4/c26-21(23-14-18-8-4-5-9-22(18)29-23)15-20(16-6-2-1-3-7-16)25-19-12-10-17(11-13-19)24(27)28/h1-14,20,25H,15H2,(H,27,28)
InChIKeyCKDUCHZSZWZSJI-UHFFFAOYSA-N
MW385.42 g/mol
LogP5.56
Rot. Bonds7

About 4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid

4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid (PubChem CID 73426602) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid
PubChem CID73426602
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3o2)c2ccccc2)cc1
InChIInChI=1S/C24H19NO4/c26-21(23-14-18-8-4-5-9-22(18)29-23)15-20(16-6-2-1-3-7-16)25-19-12-10-17(11-13-19)24(27)28/h1-14,20,25H,15H2,(H,27,28)
InChIKeyCKDUCHZSZWZSJI-UHFFFAOYSA-N
XLogP5.56
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 55.56
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)-3-oxo-1-phenylpropyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid (CID 73426602) is 4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid is O=C(O)c1ccc(NC(CC(=O)c2cc3ccccc3o2)c2ccccc2)cc1.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid?
The InChIKey is CKDUCHZSZWZSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c26-21(23-14-18-8-4-5-9-22(18)29-23)15-20(16-6-2-1-3-7-16)25-19-12-10-17(11-13-19)24(27)28/h1-14,20,25H,15H2,(H,27,28).
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid?
4-[[3-(1-benzofuran-2-yl)-3-oxo-1-phenylpropyl]amino]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 5.56, 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)-3-oxo-1-phenylpropyl]amino]benzoic acid is sourced from PubChem (CID 73426602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).