4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane

C39H72N2O5 — CID 67646962

IUPAC4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC.OCCO
InChIInChI=1S/C13H16N2O2.C4H10O.C2H6O2.10C2H4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-3-5-4-2;3-1-2-4;10*1-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);3-4H2,1-2H3;3-4H,1-2H2;10*1-2H2
InChIKeyLOLHDSMKUWLLBQ-UHFFFAOYSA-N
MW649.01 g/mol
LogP9.91
Rot. Bonds7

About 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane

4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane (PubChem CID 67646962) has the molecular formula C39H72N2O5 and a molecular weight of 649.01 g/mol. Its IUPAC name is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane.

Molecular Properties

Compound Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane
PubChem CID67646962
Molecular FormulaC39H72N2O5
Molecular Weight649.01 g/mol
Exact Mass648.54
IUPAC Name4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC.OCCO
InChIInChI=1S/C13H16N2O2.C4H10O.C2H6O2.10C2H4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-3-5-4-2;3-1-2-4;10*1-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);3-4H2,1-2H3;3-4H,1-2H2;10*1-2H2
InChIKeyLOLHDSMKUWLLBQ-UHFFFAOYSA-N
XLogP9.91
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.01
LogP ≤ 59.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane?
The IUPAC name of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane (CID 67646962) is 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane.
What is the SMILES notation for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane?
The canonical SMILES for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane is C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC.OCCO.
What is the InChIKey of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane?
The InChIKey is LOLHDSMKUWLLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C4H10O.C2H6O2.10C2H4/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;1-3-5-4-2;3-1-2-4;10*1-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);3-4H2,1-2H3;3-4H,1-2H2;10*1-2H2.
What are the key properties of 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane?
4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane has a molecular weight of 649.01 g/mol, XLogP of 9.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenylpyrazolidine-3,5-dione;ethane-1,2-diol;ethene;ethoxyethane is sourced from PubChem (CID 67646962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).