4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C22H19ClN4O7 — CID 4317138

IUPAC4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19ClN4O7/c23-17-11-14(10-16-21(29)24-26(22(16)30)15-4-2-1-3-5-15)12-18(27(31)32)20(17)34-13-19(28)25-6-8-33-9-7-25/h1-5,10-12H,6-9,13H2,(H,24,29)
InChIKeyVKXMSIOLEGGJRB-UHFFFAOYSA-N
MW486.87 g/mol
LogP1.95
Rot. Bonds6

About 4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 4317138) has the molecular formula C22H19ClN4O7 and a molecular weight of 486.87 g/mol. Its IUPAC name is 4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID4317138
Molecular FormulaC22H19ClN4O7
Molecular Weight486.87 g/mol
Exact Mass486.09
IUPAC Name4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19ClN4O7/c23-17-11-14(10-16-21(29)24-26(22(16)30)15-4-2-1-3-5-15)12-18(27(31)32)20(17)34-13-19(28)25-6-8-33-9-7-25/h1-5,10-12H,6-9,13H2,(H,24,29)
InChIKeyVKXMSIOLEGGJRB-UHFFFAOYSA-N
XLogP1.95
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.87
LogP ≤ 51.95
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

4-[[3-chloro-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3619125
propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
CID 4541902
2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126405459
4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3651387
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149
(4Z)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548396
4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3274073
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-nitrophenoxy]acetic acid
CID 4210151
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenyl] acetate
CID 4038420
2-[2,6-dichloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4681227
4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3257386
propan-2-yl 2-[2-bromo-6-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4568773

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 4317138) is 4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)C1=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is VKXMSIOLEGGJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O7/c23-17-11-14(10-16-21(29)24-26(22(16)30)15-4-2-1-3-5-15)12-18(27(31)32)20(17)34-13-19(28)25-6-8-33-9-7-25/h1-5,10-12H,6-9,13H2,(H,24,29).
What are the key properties of 4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 486.87 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 4317138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).