3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one

C20H15ClN2O2 — CID 2899928

IUPAC3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one
SMILESO=C1OC(NCc2cccnc2)(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C20H15ClN2O2/c21-16-9-7-15(8-10-16)20(23-13-14-4-3-11-22-12-14)18-6-2-1-5-17(18)19(24)25-20/h1-12,23H,13H2
InChIKeyXEVLFXKVDCSOOR-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.90
Rot. Bonds4

About 3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one

3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one (PubChem CID 2899928) has the molecular formula C20H15ClN2O2 and a molecular weight of 350.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one
PubChem CID2899928
Molecular FormulaC20H15ClN2O2
Molecular Weight350.81 g/mol
Exact Mass350.08
IUPAC Name3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one
SMILESO=C1OC(NCc2cccnc2)(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C20H15ClN2O2/c21-16-9-7-15(8-10-16)20(23-13-14-4-3-11-22-12-14)18-6-2-1-5-17(18)19(24)25-20/h1-12,23H,13H2
InChIKeyXEVLFXKVDCSOOR-UHFFFAOYSA-N
XLogP3.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one (CID 2899928) is 3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one is O=C1OC(NCc2cccnc2)(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one?
The InChIKey is XEVLFXKVDCSOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2/c21-16-9-7-15(8-10-16)20(23-13-14-4-3-11-22-12-14)18-6-2-1-5-17(18)19(24)25-20/h1-12,23H,13H2.
What are the key properties of 3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one?
3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one has a molecular weight of 350.81 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(pyridin-3-ylmethylamino)-2-benzofuran-1-one is sourced from PubChem (CID 2899928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).