(4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C22H16N4O6 — CID 6309285

IUPAC(4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C22H16N4O6/c1-31-18-9-5-6-14(20(18)32-19-11-10-16(13-23-19)26(29)30)12-17-21(27)24-25(22(17)28)15-7-3-2-4-8-15/h2-13H,1H3,(H,24,27)/b17-12+
InChIKeyVBKMWZVYKYKKOO-SFQUDFHCSA-N
MW432.39 g/mol
LogP3.25
Rot. Bonds6

About (4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 6309285) has the molecular formula C22H16N4O6 and a molecular weight of 432.39 g/mol. Its IUPAC name is (4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID6309285
Molecular FormulaC22H16N4O6
Molecular Weight432.39 g/mol
Exact Mass432.11
IUPAC Name(4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C22H16N4O6/c1-31-18-9-5-6-14(20(18)32-19-11-10-16(13-23-19)26(29)30)12-17-21(27)24-25(22(17)28)15-7-3-2-4-8-15/h2-13H,1H3,(H,24,27)/b17-12+
InChIKeyVBKMWZVYKYKKOO-SFQUDFHCSA-N
XLogP3.25
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412036
(4Z)-4-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548925
(4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126406018
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 686465
(4Z)-4-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6301106
(4E)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126206488
(4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124549783
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 124552403
(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413859
4-[[2-[2-(2-chlorophenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2905356

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 6309285) is (4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is VBKMWZVYKYKKOO-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H16N4O6/c1-31-18-9-5-6-14(20(18)32-19-11-10-16(13-23-19)26(29)30)12-17-21(27)24-25(22(17)28)15-7-3-2-4-8-15/h2-13H,1H3,(H,24,27)/b17-12+.
What are the key properties of (4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 432.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 6309285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).