N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide

C22H20ClN3O3 — CID 45171388

About N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide

N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide (PubChem CID 45171388) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide
• PubChem CID: 45171388
• Molecular Formula: C22H20ClN3O3
• Molecular Weight: 409.87 g/mol
• Exact Mass: 409.12
• IUPAC Name: N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide
• SMILES: Cc1ccc(OCC(=O)NCC2Cc3cc(-c4cncnc4)cc(Cl)c3O2)cc1
• InChI: InChI=1S/C22H20ClN3O3/c1-14-2-4-18(5-3-14)28-12-21(27)26-11-19-7-16-6-15(8-20(23)22(16)29-19)17-9-24-13-25-10-17/h2-6,8-10,13,19H,7,11-12H2,1H3,(H,26,27)
• InChIKey: LLSZKZCFXSIHLC-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.87
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide?

The IUPAC name of N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide (CID 45171388) is N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide.

What is the SMILES notation for N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide?

The canonical SMILES for N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NCC2Cc3cc(-c4cncnc4)cc(Cl)c3O2)cc1.

What is the InChIKey of N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide?

The InChIKey is LLSZKZCFXSIHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-14-2-4-18(5-3-14)28-12-21(27)26-11-19-7-16-6-15(8-20(23)22(16)29-19)17-9-24-13-25-10-17/h2-6,8-10,13,19H,7,11-12H2,1H3,(H,26,27).

What are the key properties of N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide?

N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide has a molecular weight of 409.87 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 45171388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).