(4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C26H22N4O6 — CID 124549783

IUPAC(4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C26H22N4O6/c1-3-8-18-13-17(14-21-25(31)28-29(26(21)32)19-9-6-5-7-10-19)15-22(35-4-2)24(18)36-23-12-11-20(16-27-23)30(33)34/h3,5-7,9-16H,1,4,8H2,2H3,(H,28,31)/b21-14-
InChIKeyLJFINSQZXRQCQQ-STZFKDTASA-N
MW486.48 g/mol
LogP4.37
Rot. Bonds9

About (4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 124549783) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is (4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID124549783
Molecular FormulaC26H22N4O6
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Name(4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESC=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C26H22N4O6/c1-3-8-18-13-17(14-21-25(31)28-29(26(21)32)19-9-6-5-7-10-19)15-22(35-4-2)24(18)36-23-12-11-20(16-27-23)30(33)34/h3,5-7,9-16H,1,4,8H2,2H3,(H,28,31)/b21-14-
InChIKeyLJFINSQZXRQCQQ-STZFKDTASA-N
XLogP4.37
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.37
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': 'isolated_alkene', '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'}

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Related Compounds

(4Z)-4-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548925
(4E)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126206488
(4Z)-4-[[3,5-diiodo-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126406018
(4Z)-4-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126412036
4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5100014
(4Z)-4-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6301106
(4E)-4-[[3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6309285
4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5199581
4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-nitrophenolate
CID 2254483
(5E)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 126215651
(4Z)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409326
2-cyclohexyl-3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126302015

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 124549783) is (4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is LJFINSQZXRQCQQ-STZFKDTASA-N. The full InChI is InChI=1S/C26H22N4O6/c1-3-8-18-13-17(14-21-25(31)28-29(26(21)32)19-9-6-5-7-10-19)15-22(35-4-2)24(18)36-23-12-11-20(16-27-23)30(33)34/h3,5-7,9-16H,1,4,8H2,2H3,(H,28,31)/b21-14-.
What are the key properties of (4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 486.48 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 124549783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).