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

C17H13FN2O4 — CID 839804

IUPAC(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)ccc1O
InChIInChI=1S/C17H13FN2O4/c1-24-15-9-10(2-7-14(15)21)8-13-16(22)19-20(17(13)23)12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,19,22)/b13-8+
InChIKeyHBTIKVXUDNJXNP-MDWZMJQESA-N
MW328.30 g/mol
LogP2.00
Rot. Bonds3

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

(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 839804) has the molecular formula C17H13FN2O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID839804
Molecular FormulaC17H13FN2O4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)ccc1O
InChIInChI=1S/C17H13FN2O4/c1-24-15-9-10(2-7-14(15)21)8-13-16(22)19-20(17(13)23)12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,19,22)/b13-8+
InChIKeyHBTIKVXUDNJXNP-MDWZMJQESA-N
XLogP2.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.00
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

(4Z)-1-(4-chlorophenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1075245
AC1LW4FJ
CID 1718048
4-(3-Methoxy-4-prop-2-ynyloxy-benzylidene)-1-phenyl-pyrazolidine-3,5-dione
CID 1794642
1-(4-Bromo-phenyl)-4-(2-hydroxy-3-methoxy-benzylidene)-pyrazolidine-3,5-dione
CID 1104827
ethyl (4-{(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetate
CID 1016232
1-(3-Chloro-phenyl)-4-(3-ethoxy-4-hydroxy-benzylidene)-pyrazolidine-3,5-dione
CID 1103684
4-(3-Bromo-4-hydroxy-5-methoxy-benzylidene)-1-phenyl-pyrazolidine-3,5-dione
CID 1108979
5-(4-Hydroxy-3-methoxy-benzylidene)-3-phenylamino-2-thioxo-thiazolidin-4-one
CID 1202405
3-(4-Fluorophenyl)-5-(4-hydroxy-3-methoxybenzylidene)-2-imino-1,3-thiazolidin-4-one
CID 1360981
1-(4-Fluoro-phenyl)-4-(3-methoxy-4-prop-2-ynyloxy-benzylidene)-pyrazolidine-3,5-dione
CID 1794677
4-(4-Hydroxy-3-methoxy-5-nitrobenzylidene)-1-(3-methylphenyl)-3,5-pyrazolidinedione
CID 2176498
5-(4-hydroxy-3-methoxybenzylidene)-1-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 5568397

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 839804) is (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is COc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)ccc1O.
What is the InChIKey of (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is HBTIKVXUDNJXNP-MDWZMJQESA-N. The full InChI is InChI=1S/C17H13FN2O4/c1-24-15-9-10(2-7-14(15)21)8-13-16(22)19-20(17(13)23)12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,19,22)/b13-8+.
What are the key properties of (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 328.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-fluorophenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 839804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).