2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide

C30H32N2O5 — CID 46034980

About 2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide

2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide (PubChem CID 46034980) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 46034980
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: 2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide
• SMILES: Cc1cc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCCc2ccccc2)C(=O)CO3)cc(C(C)C)c1
• InChI: InChI=1S/C30H32N2O5/c1-20(2)24-13-21(3)14-25(15-24)36-18-27(33)23-9-10-28-26(16-23)32(30(35)19-37-28)17-29(34)31-12-11-22-7-5-4-6-8-22/h4-10,13-16,20H,11-12,17-19H2,1-3H3,(H,31,34)
• InChIKey: NHVOSKZXBQQDGO-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide (CID 46034980) is 2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide is Cc1cc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCCc2ccccc2)C(=O)CO3)cc(C(C)C)c1.

What is the InChIKey of 2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide?

The InChIKey is NHVOSKZXBQQDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-20(2)24-13-21(3)14-25(15-24)36-18-27(33)23-9-10-28-26(16-23)32(30(35)19-37-28)17-29(34)31-12-11-22-7-5-4-6-8-22/h4-10,13-16,20H,11-12,17-19H2,1-3H3,(H,31,34).

What are the key properties of 2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide?

2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 500.60 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(3-methyl-5-propan-2-ylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 46034980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).