3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid

C25H27NO5 — CID 22593910

About 3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid

3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid (PubChem CID 22593910) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid
• PubChem CID: 22593910
• Molecular Formula: C25H27NO5
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.19
• IUPAC Name: 3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1cccc2cc(OCCN3CCOc4ccccc43)ccc12)C(=O)O
• InChI: InChI=1S/C25H27NO5/c1-2-29-24(25(27)28)17-19-7-5-6-18-16-20(10-11-21(18)19)30-14-12-26-13-15-31-23-9-4-3-8-22(23)26/h3-11,16,24H,2,12-15,17H2,1H3,(H,27,28)
• InChIKey: WQBNZXVSFXLTGV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid (CID 22593910) is 3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid is CCOC(Cc1cccc2cc(OCCN3CCOc4ccccc43)ccc12)C(=O)O.

What is the InChIKey of 3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid?

The InChIKey is WQBNZXVSFXLTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-2-29-24(25(27)28)17-19-7-5-6-18-16-20(10-11-21(18)19)30-14-12-26-13-15-31-23-9-4-3-8-22(23)26/h3-11,16,24H,2,12-15,17H2,1H3,(H,27,28).

What are the key properties of 3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid?

3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid has a molecular weight of 421.49 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22593910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).