4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide

C25H30N2O5 — CID 42846779

About 4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide

4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide (PubChem CID 42846779) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
• PubChem CID: 42846779
• Molecular Formula: C25H30N2O5
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.22
• IUPAC Name: 4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
• SMILES: CCc1cccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NC(C)C)C(=O)CO3)c1
• InChI: InChI=1S/C25H30N2O5/c1-4-18-7-5-8-20(13-18)31-15-22(28)19-10-11-23-21(14-19)27(25(30)16-32-23)12-6-9-24(29)26-17(2)3/h5,7-8,10-11,13-14,17H,4,6,9,12,15-16H2,1-3H3,(H,26,29)
• InChIKey: FZXREPYPANDXIZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide (CID 42846779) is 4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide.

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

The canonical SMILES for 4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide is CCc1cccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NC(C)C)C(=O)CO3)c1.

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

The InChIKey is FZXREPYPANDXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-4-18-7-5-8-20(13-18)31-15-22(28)19-10-11-23-21(14-19)27(25(30)16-32-23)12-6-9-24(29)26-17(2)3/h5,7-8,10-11,13-14,17H,4,6,9,12,15-16H2,1-3H3,(H,26,29).

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

4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide has a molecular weight of 438.52 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide is sourced from PubChem (CID 42846779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).