4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

C19H30N2O6 — CID 23112530

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.OCCOCCOCCO
InChIInChI=1S/C13H16N2O2.C6H14O4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;7-1-3-9-5-6-10-4-2-8/h4-8,11H,2-3,9H2,1H3,(H,14,16);7-8H,1-6H2
InChIKeyKZVGOQCCUBUJEP-UHFFFAOYSA-N
MW382.46 g/mol
LogP0.88
Rot. Bonds11

About 4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol

4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (PubChem CID 23112530) has the molecular formula C19H30N2O6 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
PubChem CID23112530
Molecular FormulaC19H30N2O6
Molecular Weight382.46 g/mol
Exact Mass382.21
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.OCCOCCOCCO
InChIInChI=1S/C13H16N2O2.C6H14O4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;7-1-3-9-5-6-10-4-2-8/h4-8,11H,2-3,9H2,1H3,(H,14,16);7-8H,1-6H2
InChIKeyKZVGOQCCUBUJEP-UHFFFAOYSA-N
XLogP0.88
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'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 4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (CID 23112530) is 4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is CCCCC1C(=O)NN(c2ccccc2)C1=O.OCCOCCOCCO.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The InChIKey is KZVGOQCCUBUJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C6H14O4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;7-1-3-9-5-6-10-4-2-8/h4-8,11H,2-3,9H2,1H3,(H,14,16);7-8H,1-6H2.
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol has a molecular weight of 382.46 g/mol, XLogP of 0.88, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenylpyrazolidine-3,5-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is sourced from PubChem (CID 23112530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).