ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate

C28H32N2O7 — CID 46035592

About ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate (PubChem CID 46035592) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate
• PubChem CID: 46035592
• Molecular Formula: C28H32N2O7
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.22
• IUPAC Name: ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)CN2C(=O)COc3ccc(C(=O)COc4cccc(CC)c4)cc32)C1
• InChI: InChI=1S/C28H32N2O7/c1-3-19-7-5-9-22(13-19)36-17-24(31)20-10-11-25-23(14-20)30(27(33)18-37-25)16-26(32)29-12-6-8-21(15-29)28(34)35-4-2/h5,7,9-11,13-14,21H,3-4,6,8,12,15-18H2,1-2H3
• InChIKey: ZDUUCOHRFZHHAW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate (CID 46035592) is ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CN2C(=O)COc3ccc(C(=O)COc4cccc(CC)c4)cc32)C1.

What is the InChIKey of ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate?

The InChIKey is ZDUUCOHRFZHHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-3-19-7-5-9-22(13-19)36-17-24(31)20-10-11-25-23(14-20)30(27(33)18-37-25)16-26(32)29-12-6-8-21(15-29)28(34)35-4-2/h5,7,9-11,13-14,21H,3-4,6,8,12,15-18H2,1-2H3.

What are the key properties of ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate?

ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 46035592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).