3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid

C25H19N3O8 — CID 3257387

IUPAC3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H19N3O8/c1-35-21-13-16(11-19-23(29)26-27(24(19)30)18-8-3-2-4-9-18)12-20(28(33)34)22(21)36-14-15-6-5-7-17(10-15)25(31)32/h2-13H,14H2,1H3,(H,26,29)(H,31,32)
InChIKeyNXKFLOZODXZKRY-UHFFFAOYSA-N
MW489.44 g/mol
LogP3.34
Rot. Bonds8

About 3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid

3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 3257387) has the molecular formula C25H19N3O8 and a molecular weight of 489.44 g/mol. Its IUPAC name is 3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
PubChem CID3257387
Molecular FormulaC25H19N3O8
Molecular Weight489.44 g/mol
Exact Mass489.12
IUPAC Name3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H19N3O8/c1-35-21-13-16(11-19-23(29)26-27(24(19)30)18-8-3-2-4-9-18)12-20(28(33)34)22(21)36-14-15-6-5-7-17(10-15)25(31)32/h2-13H,14H2,1H3,(H,26,29)(H,31,32)
InChIKeyNXKFLOZODXZKRY-UHFFFAOYSA-N
XLogP3.34
TPSA148.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-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
3-[[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3972879
3-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124550422
(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
3-[[2,3-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126406065
4-[[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5100014
3-[[2,6-dibromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126404196
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124553411
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid (CID 3257387) is 3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid is COc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid?
The InChIKey is NXKFLOZODXZKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O8/c1-35-21-13-16(11-19-23(29)26-27(24(19)30)18-8-3-2-4-9-18)12-20(28(33)34)22(21)36-14-15-6-5-7-17(10-15)25(31)32/h2-13H,14H2,1H3,(H,26,29)(H,31,32).
What are the key properties of 3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid?
3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 489.44 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 3257387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).