2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

C25H28N2O7 — CID 46034587

About 2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 46034587) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• PubChem CID: 46034587
• Molecular Formula: C25H28N2O7
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.19
• IUPAC Name: 2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• SMILES: COc1cccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)NCC2CCCO2)C(=O)CO3)c1
• InChI: InChI=1S/C25H28N2O7/c1-16(25(30)26-13-20-7-4-10-32-20)27-21-11-17(8-9-23(21)34-15-24(27)29)22(28)14-33-19-6-3-5-18(12-19)31-2/h3,5-6,8-9,11-12,16,20H,4,7,10,13-15H2,1-2H3,(H,26,30)
• InChIKey: CZTCYVKPMIEFHQ-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide?

The IUPAC name of 2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide (CID 46034587) is 2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide.

What is the SMILES notation for 2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide?

The canonical SMILES for 2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide is COc1cccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)NCC2CCCO2)C(=O)CO3)c1.

What is the InChIKey of 2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide?

The InChIKey is CZTCYVKPMIEFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-16(25(30)26-13-20-7-4-10-32-20)27-21-11-17(8-9-23(21)34-15-24(27)29)22(28)14-33-19-6-3-5-18(12-19)31-2/h3,5-6,8-9,11-12,16,20H,4,7,10,13-15H2,1-2H3,(H,26,30).

What are the key properties of 2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide?

2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 468.51 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 46034587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).