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

C29H34N2O7 — CID 42846811

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

ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate (PubChem CID 42846811) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate
• PubChem CID: 42846811
• Molecular Formula: C29H34N2O7
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)CCCN2C(=O)COc3ccc(C(=O)COc4cccc(C)c4)cc32)C1
• InChI: InChI=1S/C29H34N2O7/c1-3-36-29(35)22-8-5-13-30(17-22)27(33)10-6-14-31-24-16-21(11-12-26(24)38-19-28(31)34)25(32)18-37-23-9-4-7-20(2)15-23/h4,7,9,11-12,15-16,22H,3,5-6,8,10,13-14,17-19H2,1-2H3
• InChIKey: YVKYUGVXUYPECW-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate (CID 42846811) is ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCCN2C(=O)COc3ccc(C(=O)COc4cccc(C)c4)cc32)C1.

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

The InChIKey is YVKYUGVXUYPECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-3-36-29(35)22-8-5-13-30(17-22)27(33)10-6-14-31-24-16-21(11-12-26(24)38-19-28(31)34)25(32)18-37-23-9-4-7-20(2)15-23/h4,7,9,11-12,15-16,22H,3,5-6,8,10,13-14,17-19H2,1-2H3.

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

ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42846811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).