4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol

C26H46N2O7 — CID 66582292

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol
SMILESCC(O)COC(C)COC(C)CO.CCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC
InChIInChI=1S/C13H16N2O2.C9H20O4.C4H10O/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-7(11)5-12-9(3)6-13-8(2)4-10;1-3-5-4-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);7-11H,4-6H2,1-3H3;3-4H2,1-2H3
InChIKeyZYSLCUSVIPVUNW-UHFFFAOYSA-N
MW498.66 g/mol
LogP3.08
Rot. Bonds13

About 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol

4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol (PubChem CID 66582292) has the molecular formula C26H46N2O7 and a molecular weight of 498.66 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol
PubChem CID66582292
Molecular FormulaC26H46N2O7
Molecular Weight498.66 g/mol
Exact Mass498.33
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol
SMILESCC(O)COC(C)COC(C)CO.CCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC
InChIInChI=1S/C13H16N2O2.C9H20O4.C4H10O/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-7(11)5-12-9(3)6-13-8(2)4-10;1-3-5-4-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);7-11H,4-6H2,1-3H3;3-4H2,1-2H3
InChIKeyZYSLCUSVIPVUNW-UHFFFAOYSA-N
XLogP3.08
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 53.08
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': '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-hydroxypropoxy)propoxy]propan-1-ol?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol (CID 66582292) is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol is CC(O)COC(C)COC(C)CO.CCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol?
The InChIKey is ZYSLCUSVIPVUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C9H20O4.C4H10O/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-7(11)5-12-9(3)6-13-8(2)4-10;1-3-5-4-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);7-11H,4-6H2,1-3H3;3-4H2,1-2H3.
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol?
4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol has a molecular weight of 498.66 g/mol, XLogP of 3.08, 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-hydroxypropoxy)propoxy]propan-1-ol is sourced from PubChem (CID 66582292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).