2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile

C25H19N3O4 — CID 124552403

IUPAC2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1ccccc1C#N
InChIInChI=1S/C25H19N3O4/c1-31-22-13-7-10-17(23(22)32-16-19-9-6-5-8-18(19)15-26)14-21-24(29)27-28(25(21)30)20-11-3-2-4-12-20/h2-14H,16H2,1H3,(H,27,29)/b21-14-
InChIKeyTXNUNVPOLVZREF-STZFKDTASA-N
MW425.44 g/mol
LogP3.61
Rot. Bonds6

About 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile

2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 124552403) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID124552403
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC Name2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1ccccc1C#N
InChIInChI=1S/C25H19N3O4/c1-31-22-13-7-10-17(23(22)32-16-19-9-6-5-8-18(19)15-26)14-21-24(29)27-28(25(21)30)20-11-3-2-4-12-20/h2-14H,16H2,1H3,(H,27,29)/b21-14-
InChIKeyTXNUNVPOLVZREF-STZFKDTASA-N
XLogP3.61
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.61
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'}

Analyze 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile with MolForge

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Related Compounds

(4E)-4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6188383
(4Z)-4-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413854
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 686465
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 4263112
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413859
3-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124550422
2-[[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6505234
(4Z)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 124550084
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
ethyl 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 4661261
(4Z)-4-[[5-bromo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126408057
(4E)-4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2254204

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 124552403) is 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile is COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is TXNUNVPOLVZREF-STZFKDTASA-N. The full InChI is InChI=1S/C25H19N3O4/c1-31-22-13-7-10-17(23(22)32-16-19-9-6-5-8-18(19)15-26)14-21-24(29)27-28(25(21)30)20-11-3-2-4-12-20/h2-14H,16H2,1H3,(H,27,29)/b21-14-.
What are the key properties of 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?
2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 425.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 124552403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).