4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C24H18ClN3O5 — CID 3651387

IUPAC4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1ccc(COc2c(Cl)cc(C=C3C(=O)NN(c4ccccc4)C3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H18ClN3O5/c1-15-7-9-16(10-8-15)14-33-22-20(25)12-17(13-21(22)28(31)32)11-19-23(29)26-27(24(19)30)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,26,29)
InChIKeyYYECABOEHBJMPJ-UHFFFAOYSA-N
MW463.88 g/mol
LogP4.60
Rot. Bonds6

About 4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3651387) has the molecular formula C24H18ClN3O5 and a molecular weight of 463.88 g/mol. Its IUPAC name is 4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3651387
Molecular FormulaC24H18ClN3O5
Molecular Weight463.88 g/mol
Exact Mass463.09
IUPAC Name4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1ccc(COc2c(Cl)cc(C=C3C(=O)NN(c4ccccc4)C3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H18ClN3O5/c1-15-7-9-16(10-8-15)14-33-22-20(25)12-17(13-21(22)28(31)32)11-19-23(29)26-27(24(19)30)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,26,29)
InChIKeyYYECABOEHBJMPJ-UHFFFAOYSA-N
XLogP4.60
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986
4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4005172
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124552019
(4Z)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124548396
propan-2-yl 2-[2-chloro-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]acetate
CID 4541902
4-[[5-chloro-3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3947083
(4Z)-4-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126404148
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6089655
4-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4317138
2-[2-chloro-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126405459
4-[(3-bromo-4-ethoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3274073

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3651387) is 4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is Cc1ccc(COc2c(Cl)cc(C=C3C(=O)NN(c4ccccc4)C3=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is YYECABOEHBJMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O5/c1-15-7-9-16(10-8-15)14-33-22-20(25)12-17(13-21(22)28(31)32)11-19-23(29)26-27(24(19)30)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,26,29).
What are the key properties of 4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 463.88 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3651387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).