(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C16H12N2O3 — CID 2251098

IUPAC(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1ccccc1O
InChIInChI=1S/C16H12N2O3/c19-14-9-5-4-6-11(14)10-13-15(20)17-18(16(13)21)12-7-2-1-3-8-12/h1-10,19H,(H,17,20)/b13-10+
InChIKeyCAAFDHKQRXOTLT-JLHYYAGUSA-N
MW280.28 g/mol
LogP1.85
Rot. Bonds2

About (4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione

(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 2251098) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is (4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID2251098
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C/c1ccccc1O
InChIInChI=1S/C16H12N2O3/c19-14-9-5-4-6-11(14)10-13-15(20)17-18(16(13)21)12-7-2-1-3-8-12/h1-10,19H,(H,17,20)/b13-10+
InChIKeyCAAFDHKQRXOTLT-JLHYYAGUSA-N
XLogP1.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(4E)-4-[(2,4-dihydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2248253
(4Z)-4-[(2-bromophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6146053
(4Z)-1-(3,4-dimethylphenyl)-4-[(2-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5340420
(4E)-4-[(2-hydroxy-3,5-diiodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6510632
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
[2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] benzoate
CID 6180451
(4Z)-4-[(4-hydroxy-3-iodophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404338
(4Z)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409887
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 2250701
4-[[1-(3-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4971971
(4E)-4-[(2-hydroxy-5-methylphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2299089

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 2251098) is (4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccccc1O.
What is the InChIKey of (4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is CAAFDHKQRXOTLT-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-14-9-5-4-6-11(14)10-13-15(20)17-18(16(13)21)12-7-2-1-3-8-12/h1-10,19H,(H,17,20)/b13-10+.
What are the key properties of (4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 280.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 2251098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).