2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide

C22H23ClN2O5 — CID 42846646

About 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide

2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide (PubChem CID 42846646) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
• PubChem CID: 42846646
• Molecular Formula: C22H23ClN2O5
• Molecular Weight: 430.89 g/mol
• Exact Mass: 430.13
• IUPAC Name: 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
• SMILES: Cc1cc(Cl)ccc1OCC(=O)c1ccc2c(c1)N(CC(=O)NC(C)C)C(=O)CO2
• InChI: InChI=1S/C22H23ClN2O5/c1-13(2)24-21(27)10-25-17-9-15(4-6-20(17)30-12-22(25)28)18(26)11-29-19-7-5-16(23)8-14(19)3/h4-9,13H,10-12H2,1-3H3,(H,24,27)
• InChIKey: ZBKKULFEZGQDTJ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.89
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide (CID 42846646) is 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide is Cc1cc(Cl)ccc1OCC(=O)c1ccc2c(c1)N(CC(=O)NC(C)C)C(=O)CO2.

What is the InChIKey of 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide?

The InChIKey is ZBKKULFEZGQDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-13(2)24-21(27)10-25-17-9-15(4-6-20(17)30-12-22(25)28)18(26)11-29-19-7-5-16(23)8-14(19)3/h4-9,13H,10-12H2,1-3H3,(H,24,27).

What are the key properties of 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide?

2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide has a molecular weight of 430.89 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(4-chloro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 42846646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).