4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide

C27H32N2O6 — CID 93319592

About 4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide

4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide (PubChem CID 93319592) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

• Compound Name: 4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
• PubChem CID: 93319592
• Molecular Formula: C27H32N2O6
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.23
• IUPAC Name: 4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
• SMILES: CCc1ccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NC[C@H]2CCCO2)C(=O)CO3)cc1
• InChI: InChI=1S/C27H32N2O6/c1-2-19-7-10-21(11-8-19)34-17-24(30)20-9-12-25-23(15-20)29(27(32)18-35-25)13-3-6-26(31)28-16-22-5-4-14-33-22/h7-12,15,22H,2-6,13-14,16-18H2,1H3,(H,28,31)/t22-/m1/s1
• InChIKey: DDXWVLCETREAAP-JOCHJYFZSA-N
• XLogP: 3.31
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide?

The IUPAC name of 4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide (CID 93319592) is 4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

What is the SMILES notation for 4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide?

The canonical SMILES for 4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide is CCc1ccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NC[C@H]2CCCO2)C(=O)CO3)cc1.

What is the InChIKey of 4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide?

The InChIKey is DDXWVLCETREAAP-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-2-19-7-10-21(11-8-19)34-17-24(30)20-9-12-25-23(15-20)29(27(32)18-35-25)13-3-6-26(31)28-16-22-5-4-14-33-22/h7-12,15,22H,2-6,13-14,16-18H2,1H3,(H,28,31)/t22-/m1/s1.

What are the key properties of 4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide?

4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide has a molecular weight of 480.56 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 93319592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).