N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

C30H29N3O3 — CID 45186822

About N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (PubChem CID 45186822) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• PubChem CID: 45186822
• Molecular Formula: C30H29N3O3
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.22
• IUPAC Name: N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• SMILES: CC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)Cc1c(C)nn(-c3ccccc3)c1C)O2
• InChI: InChI=1S/C30H29N3O3/c1-19-28(20(2)33(32-19)24-9-5-4-6-10-24)17-30(35)31-18-25-16-23-15-22(13-14-29(23)36-25)27-12-8-7-11-26(27)21(3)34/h4-15,25H,16-18H2,1-3H3,(H,31,35)
• InChIKey: GLSVYJFEEPYETK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?

The IUPAC name of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (CID 45186822) is N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.

What is the SMILES notation for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?

The canonical SMILES for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is CC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)Cc1c(C)nn(-c3ccccc3)c1C)O2.

What is the InChIKey of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?

The InChIKey is GLSVYJFEEPYETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-19-28(20(2)33(32-19)24-9-5-4-6-10-24)17-30(35)31-18-25-16-23-15-22(13-14-29(23)36-25)27-12-8-7-11-26(27)21(3)34/h4-15,25H,16-18H2,1-3H3,(H,31,35).

What are the key properties of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?

N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide has a molecular weight of 479.58 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 45186822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).