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

C25H21N3O6 — CID 4005172

IUPAC4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
InChIInChI=1S/C25H21N3O6/c1-16-8-10-17(11-9-16)15-34-23-21(28(31)32)13-18(14-22(23)33-2)12-20-24(29)26-27(25(20)30)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,26,29)
InChIKeyPYNSBCGCPHJWQW-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.95
Rot. Bonds7

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

4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 4005172) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID4005172
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
InChIInChI=1S/C25H21N3O6/c1-16-8-10-17(11-9-16)15-34-23-21(28(31)32)13-18(14-22(23)33-2)12-20-24(29)26-27(25(20)30)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,26,29)
InChIKeyPYNSBCGCPHJWQW-UHFFFAOYSA-N
XLogP3.95
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124552019
4-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3651387
3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
CID 3257387
(4Z)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124550674
[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenyl] acetate
CID 4038420
4-[(4-butan-2-yloxy-3-methoxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3960932
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6111406
(4Z)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6089655
4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5100014
(4Z)-4-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126409326
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 4005172) is 4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1.
What is the InChIKey of 4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is PYNSBCGCPHJWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-16-8-10-17(11-9-16)15-34-23-21(28(31)32)13-18(14-22(23)33-2)12-20-24(29)26-27(25(20)30)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,26,29).
What are the key properties of 4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 459.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 4005172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).