2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate

C22H23NO6 — CID 166216656

About 2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate

2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate (PubChem CID 166216656) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate.

Molecular Properties

• Compound Name: 2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
• PubChem CID: 166216656
• Molecular Formula: C22H23NO6
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.15
• IUPAC Name: 2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
• SMILES: CCOC(=O)Cc1ccccc1CCOC(=O)CC1Oc2ccccc2NC1=O
• InChI: InChI=1S/C22H23NO6/c1-2-27-20(24)13-16-8-4-3-7-15(16)11-12-28-21(25)14-19-22(26)23-17-9-5-6-10-18(17)29-19/h3-10,19H,2,11-14H2,1H3,(H,23,26)
• InChIKey: JZKWLFSGOQXMCF-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?

The IUPAC name of 2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate (CID 166216656) is 2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate.

What is the SMILES notation for 2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?

The canonical SMILES for 2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate is CCOC(=O)Cc1ccccc1CCOC(=O)CC1Oc2ccccc2NC1=O.

What is the InChIKey of 2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?

The InChIKey is JZKWLFSGOQXMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-2-27-20(24)13-16-8-4-3-7-15(16)11-12-28-21(25)14-19-22(26)23-17-9-5-6-10-18(17)29-19/h3-10,19H,2,11-14H2,1H3,(H,23,26).

What are the key properties of 2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?

2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate has a molecular weight of 397.43 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-ethoxy-2-oxoethyl)phenyl]ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate is sourced from PubChem (CID 166216656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).