ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate

C27H29NO8 — CID 6222113

About ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate (PubChem CID 6222113) has the molecular formula C27H29NO8 and a molecular weight of 495.53 g/mol. Its IUPAC name is ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
• PubChem CID: 6222113
• Molecular Formula: C27H29NO8
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.19
• IUPAC Name: ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)COc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)C1
• InChI: InChI=1S/C27H29NO8/c1-4-34-27(31)17-6-5-11-28(15-17)25(29)16-35-20-7-9-21-23(14-20)36-24(26(21)30)13-18-12-19(32-2)8-10-22(18)33-3/h7-10,12-14,17H,4-6,11,15-16H2,1-3H3/b24-13-
• InChIKey: OLKNPHSVIYTJPL-CFRMEGHHSA-N
• XLogP: 3.50
• TPSA: 100.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate (CID 6222113) is ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)COc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)C1.

What is the InChIKey of ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate?

The InChIKey is OLKNPHSVIYTJPL-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H29NO8/c1-4-34-27(31)17-6-5-11-28(15-17)25(29)16-35-20-7-9-21-23(14-20)36-24(26(21)30)13-18-12-19(32-2)8-10-22(18)33-3/h7-10,12-14,17H,4-6,11,15-16H2,1-3H3/b24-13-.

What are the key properties of ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate?

ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 6222113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).