ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate

C32H49NO7 — CID 20563105

IUPACethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate
SMILESCCCCCC(CCN1CC(=O)C(C(=O)OCC)C(=O)C1CCCCCCC(=O)OCC)OCc1ccccc1
InChIInChI=1S/C32H49NO7/c1-4-7-11-18-26(40-24-25-16-12-10-13-17-25)21-22-33-23-28(34)30(32(37)39-6-3)31(36)27(33)19-14-8-9-15-20-29(35)38-5-2/h10,12-13,16-17,26-27,30H,4-9,11,14-15,18-24H2,1-3H3
InChIKeyXOYKLARGJGJLTR-UHFFFAOYSA-N
MW559.74 g/mol
LogP5.45
Rot. Bonds20

About ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate

ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate (PubChem CID 20563105) has the molecular formula C32H49NO7 and a molecular weight of 559.74 g/mol. Its IUPAC name is ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate
PubChem CID20563105
Molecular FormulaC32H49NO7
Molecular Weight559.74 g/mol
Exact Mass559.35
IUPAC Nameethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate
SMILESCCCCCC(CCN1CC(=O)C(C(=O)OCC)C(=O)C1CCCCCCC(=O)OCC)OCc1ccccc1
InChIInChI=1S/C32H49NO7/c1-4-7-11-18-26(40-24-25-16-12-10-13-17-25)21-22-33-23-28(34)30(32(37)39-6-3)31(36)27(33)19-14-8-9-15-20-29(35)38-5-2/h10,12-13,16-17,26-27,30H,4-9,11,14-15,18-24H2,1-3H3
InChIKeyXOYKLARGJGJLTR-UHFFFAOYSA-N
XLogP5.45
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate (CID 20563105) is ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate is CCCCCC(CCN1CC(=O)C(C(=O)OCC)C(=O)C1CCCCCCC(=O)OCC)OCc1ccccc1.
What is the InChIKey of ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate?
The InChIKey is XOYKLARGJGJLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO7/c1-4-7-11-18-26(40-24-25-16-12-10-13-17-25)21-22-33-23-28(34)30(32(37)39-6-3)31(36)27(33)19-14-8-9-15-20-29(35)38-5-2/h10,12-13,16-17,26-27,30H,4-9,11,14-15,18-24H2,1-3H3.
What are the key properties of ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate?
ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate has a molecular weight of 559.74 g/mol, XLogP of 5.45, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-ethoxy-7-oxoheptyl)-3,5-dioxo-1-(3-phenylmethoxyoctyl)piperidine-4-carboxylate is sourced from PubChem (CID 20563105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).