(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione

C18H16N2O4 — CID 2253882

IUPAC(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2\C(=O)NN(c3ccc(C)cc3)C2=O)c1O
InChIInChI=1S/C18H16N2O4/c1-11-6-8-13(9-7-11)20-18(23)14(17(22)19-20)10-12-4-3-5-15(24-2)16(12)21/h3-10,21H,1-2H3,(H,19,22)/b14-10+
InChIKeyBPNUQQSCDCBEAN-GXDHUFHOSA-N
MW324.34 g/mol
LogP2.17
Rot. Bonds3

About (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione

(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione (PubChem CID 2253882) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
PubChem CID2253882
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2\C(=O)NN(c3ccc(C)cc3)C2=O)c1O
InChIInChI=1S/C18H16N2O4/c1-11-6-8-13(9-7-11)20-18(23)14(17(22)19-20)10-12-4-3-5-15(24-2)16(12)21/h3-10,21H,1-2H3,(H,19,22)/b14-10+
InChIKeyBPNUQQSCDCBEAN-GXDHUFHOSA-N
XLogP2.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 4660014
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
4-[(2-hydroxy-3-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 171132051
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 686465
(4Z)-1-(4-methylphenyl)-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 2253512
(4E)-4-[(2-hydroxy-5-methylphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2299089
4-[(3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 695134
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 877782
4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2856697
(4E)-1-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1329807
(4Z)-4-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 2173660
ethyl 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 4661261

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione (CID 2253882) is (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione is COc1cccc(/C=C2\C(=O)NN(c3ccc(C)cc3)C2=O)c1O.
What is the InChIKey of (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
The InChIKey is BPNUQQSCDCBEAN-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-6-8-13(9-7-11)20-18(23)14(17(22)19-20)10-12-4-3-5-15(24-2)16(12)21/h3-10,21H,1-2H3,(H,19,22)/b14-10+.
What are the key properties of (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione?
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione has a molecular weight of 324.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 2253882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).