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

C31H47NO7 — CID 20563118

IUPACethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate
SMILESCCCCCC(CCN1C(=O)C(C(=O)OCC)C(=O)C1CCCCCCC(=O)OCC)OCc1ccccc1
InChIInChI=1S/C31H47NO7/c1-4-7-11-18-25(39-23-24-16-12-10-13-17-24)21-22-32-26(19-14-8-9-15-20-27(33)37-5-2)29(34)28(30(32)35)31(36)38-6-3/h10,12-13,16-17,25-26,28H,4-9,11,14-15,18-23H2,1-3H3
InChIKeyYCVYCOSWZPTENX-UHFFFAOYSA-N
MW545.72 g/mol
LogP5.41
Rot. Bonds20

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

ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate (PubChem CID 20563118) has the molecular formula C31H47NO7 and a molecular weight of 545.72 g/mol. Its IUPAC name is ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate
PubChem CID20563118
Molecular FormulaC31H47NO7
Molecular Weight545.72 g/mol
Exact Mass545.34
IUPAC Nameethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate
SMILESCCCCCC(CCN1C(=O)C(C(=O)OCC)C(=O)C1CCCCCCC(=O)OCC)OCc1ccccc1
InChIInChI=1S/C31H47NO7/c1-4-7-11-18-25(39-23-24-16-12-10-13-17-24)21-22-32-26(19-14-8-9-15-20-27(33)37-5-2)29(34)28(30(32)35)31(36)38-6-3/h10,12-13,16-17,25-26,28H,4-9,11,14-15,18-23H2,1-3H3
InChIKeyYCVYCOSWZPTENX-UHFFFAOYSA-N
XLogP5.41
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate (CID 20563118) is ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate is CCCCCC(CCN1C(=O)C(C(=O)OCC)C(=O)C1CCCCCCC(=O)OCC)OCc1ccccc1.
What is the InChIKey of ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate?
The InChIKey is YCVYCOSWZPTENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO7/c1-4-7-11-18-25(39-23-24-16-12-10-13-17-24)21-22-32-26(19-14-8-9-15-20-27(33)37-5-2)29(34)28(30(32)35)31(36)38-6-3/h10,12-13,16-17,25-26,28H,4-9,11,14-15,18-23H2,1-3H3.
What are the key properties of ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate?
ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate has a molecular weight of 545.72 g/mol, XLogP of 5.41, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxyoctyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 20563118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).