benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane

C23H32N2O5 — CID 67592030

IUPACbenzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC.Oc1cccc(O)c1
InChIInChI=1S/C13H16N2O2.C6H6O2.C4H10O/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;7-5-2-1-3-6(8)4-5;1-3-5-4-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-4,7-8H;3-4H2,1-2H3
InChIKeyAFFVSSOYJKVIJN-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.01
Rot. Bonds6

About benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane

benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane (PubChem CID 67592030) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane.

Molecular Properties

Compound Namebenzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane
PubChem CID67592030
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Namebenzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane
SMILESCCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC.Oc1cccc(O)c1
InChIInChI=1S/C13H16N2O2.C6H6O2.C4H10O/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;7-5-2-1-3-6(8)4-5;1-3-5-4-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-4,7-8H;3-4H2,1-2H3
InChIKeyAFFVSSOYJKVIJN-UHFFFAOYSA-N
XLogP4.01
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.01
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'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane?
The IUPAC name of benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane (CID 67592030) is benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane.
What is the SMILES notation for benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane?
The canonical SMILES for benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane is CCCCC1C(=O)NN(c2ccccc2)C1=O.CCOCC.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane?
The InChIKey is AFFVSSOYJKVIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C6H6O2.C4H10O/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10;7-5-2-1-3-6(8)4-5;1-3-5-4-2/h4-8,11H,2-3,9H2,1H3,(H,14,16);1-4,7-8H;3-4H2,1-2H3.
What are the key properties of benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane?
benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane has a molecular weight of 416.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;4-butyl-1-phenylpyrazolidine-3,5-dione;ethoxyethane is sourced from PubChem (CID 67592030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).