N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide

C23H19ClN2O3 — CID 45166417

IUPACN-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide
SMILESCC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)c1ccnc(Cl)c1)O2
InChIInChI=1S/C23H19ClN2O3/c1-14(27)19-4-2-3-5-20(19)15-6-7-21-17(10-15)11-18(29-21)13-26-23(28)16-8-9-25-22(24)12-16/h2-10,12,18H,11,13H2,1H3,(H,26,28)
InChIKeyJEWZQZQQAQPLNI-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.34
Rot. Bonds5

About N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide

N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide (PubChem CID 45166417) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide
PubChem CID45166417
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC NameN-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide
SMILESCC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)c1ccnc(Cl)c1)O2
InChIInChI=1S/C23H19ClN2O3/c1-14(27)19-4-2-3-5-20(19)15-6-7-21-17(10-15)11-18(29-21)13-26-23(28)16-8-9-25-22(24)12-16/h2-10,12,18H,11,13H2,1H3,(H,26,28)
InChIKeyJEWZQZQQAQPLNI-UHFFFAOYSA-N
XLogP4.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide?
The IUPAC name of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide (CID 45166417) is N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide.
What is the SMILES notation for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide?
The canonical SMILES for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide is CC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)c1ccnc(Cl)c1)O2.
What is the InChIKey of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide?
The InChIKey is JEWZQZQQAQPLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-14(27)19-4-2-3-5-20(19)15-6-7-21-17(10-15)11-18(29-21)13-26-23(28)16-8-9-25-22(24)12-16/h2-10,12,18H,11,13H2,1H3,(H,26,28).
What are the key properties of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide?
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-chloropyridine-4-carboxamide is sourced from PubChem (CID 45166417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).