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

C17H13ClN2O4 — CID 825523

IUPAC(4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)ccc1O
InChIInChI=1S/C17H13ClN2O4/c1-24-15-8-10(5-6-14(15)21)7-13-16(22)19-20(17(13)23)12-4-2-3-11(18)9-12/h2-9,21H,1H3,(H,19,22)/b13-7+
InChIKeyJYRNUSZDFUPATQ-NTUHNPAUSA-N
MW344.75 g/mol
LogP2.52
Rot. Bonds3

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

(4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 825523) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is (4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID825523
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name(4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)ccc1O
InChIInChI=1S/C17H13ClN2O4/c1-24-15-8-10(5-6-14(15)21)7-13-16(22)19-20(17(13)23)12-4-2-3-11(18)9-12/h2-9,21H,1H3,(H,19,22)/b13-7+
InChIKeyJYRNUSZDFUPATQ-NTUHNPAUSA-N
XLogP2.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 825523) is (4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)ccc1O.
What is the InChIKey of (4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is JYRNUSZDFUPATQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-24-15-8-10(5-6-14(15)21)7-13-16(22)19-20(17(13)23)12-4-2-3-11(18)9-12/h2-9,21H,1H3,(H,19,22)/b13-7+.
What are the key properties of (4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 344.75 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chlorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 825523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).