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

C32H49NO7 — CID 20563073

IUPACethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxynonyl)pyrrolidine-3-carboxylate
SMILESCCCCCCC(CCN1C(=O)C(C(=O)OCC)C(=O)C1CCCCCCC(=O)OCC)OCc1ccccc1
InChIInChI=1S/C32H49NO7/c1-4-7-8-14-19-26(40-24-25-17-12-11-13-18-25)22-23-33-27(20-15-9-10-16-21-28(34)38-5-2)30(35)29(31(33)36)32(37)39-6-3/h11-13,17-18,26-27,29H,4-10,14-16,19-24H2,1-3H3
InChIKeyLPPPVDPAWZOSJB-UHFFFAOYSA-N
MW559.74 g/mol
LogP5.80
Rot. Bonds21

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

ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxynonyl)pyrrolidine-3-carboxylate (PubChem CID 20563073) has the molecular formula C32H49NO7 and a molecular weight of 559.74 g/mol. Its IUPAC name is ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxynonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxynonyl)pyrrolidine-3-carboxylate
PubChem CID20563073
Molecular FormulaC32H49NO7
Molecular Weight559.74 g/mol
Exact Mass559.35
IUPAC Nameethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxynonyl)pyrrolidine-3-carboxylate
SMILESCCCCCCC(CCN1C(=O)C(C(=O)OCC)C(=O)C1CCCCCCC(=O)OCC)OCc1ccccc1
InChIInChI=1S/C32H49NO7/c1-4-7-8-14-19-26(40-24-25-17-12-11-13-18-25)22-23-33-27(20-15-9-10-16-21-28(34)38-5-2)30(35)29(31(33)36)32(37)39-6-3/h11-13,17-18,26-27,29H,4-10,14-16,19-24H2,1-3H3
InChIKeyLPPPVDPAWZOSJB-UHFFFAOYSA-N
XLogP5.80
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 55.80
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-phenylmethoxynonyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxynonyl)pyrrolidine-3-carboxylate (CID 20563073) is ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxynonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxynonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxynonyl)pyrrolidine-3-carboxylate is CCCCCCC(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-phenylmethoxynonyl)pyrrolidine-3-carboxylate?
The InChIKey is LPPPVDPAWZOSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO7/c1-4-7-8-14-19-26(40-24-25-17-12-11-13-18-25)22-23-33-27(20-15-9-10-16-21-28(34)38-5-2)30(35)29(31(33)36)32(37)39-6-3/h11-13,17-18,26-27,29H,4-10,14-16,19-24H2,1-3H3.
What are the key properties of ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxynonyl)pyrrolidine-3-carboxylate?
ethyl 5-(7-ethoxy-7-oxoheptyl)-2,4-dioxo-1-(3-phenylmethoxynonyl)pyrrolidine-3-carboxylate has a molecular weight of 559.74 g/mol, XLogP of 5.80, 21 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-phenylmethoxynonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 20563073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).