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

C23H40N2O7 — CID 66582297

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC.OCCOCCOCCO
InChIInChI=1S/C13H16N2O2.C6H14O4.C4H10O/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;1-3-5-4-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);7-8H,1-6H2;3-4H2,1-2H3
InChIKeyJALANUONXSFZRP-UHFFFAOYSA-N
MW456.58 g/mol
LogP1.92
Rot. Bonds13

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

4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (PubChem CID 66582297) has the molecular formula C23H40N2O7 and a molecular weight of 456.58 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
PubChem CID66582297
Molecular FormulaC23H40N2O7
Molecular Weight456.58 g/mol
Exact Mass456.28
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC.OCCOCCOCCO
InChIInChI=1S/C13H16N2O2.C6H14O4.C4H10O/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;1-3-5-4-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);7-8H,1-6H2;3-4H2,1-2H3
InChIKeyJALANUONXSFZRP-UHFFFAOYSA-N
XLogP1.92
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol (CID 66582297) is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is CCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC.OCCOCCOCCO.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
The InChIKey is JALANUONXSFZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C6H14O4.C4H10O/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;1-3-5-4-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);7-8H,1-6H2;3-4H2,1-2H3.
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol?
4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol has a molecular weight of 456.58 g/mol, XLogP of 1.92, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxyethoxy)ethoxy]ethanol is sourced from PubChem (CID 66582297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).