4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C23H26N2O5 — CID 69445935

IUPAC4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCCOc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)c(OCCOC)c1C
InChIInChI=1S/C23H26N2O5/c1-4-12-29-20-11-10-17(21(16(20)2)30-14-13-28-3)15-19-22(26)24-25(23(19)27)18-8-6-5-7-9-18/h5-11,15H,4,12-14H2,1-3H3,(H,24,26)
InChIKeyOTTYOFSVHCBQJH-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.27
Rot. Bonds9

About 4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 69445935) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID69445935
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCCCOc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)c(OCCOC)c1C
InChIInChI=1S/C23H26N2O5/c1-4-12-29-20-11-10-17(21(16(20)2)30-14-13-28-3)15-19-22(26)24-25(23(19)27)18-8-6-5-7-9-18/h5-11,15H,4,12-14H2,1-3H3,(H,24,26)
InChIKeyOTTYOFSVHCBQJH-UHFFFAOYSA-N
XLogP3.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.27
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[2-(3-hydroxypropoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69446913
(4E)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11221843
ethyl (2R,3R)-4-[6-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methyl-3-propoxyphenoxy]-2,3-dihydroxybutanoate
CID 11488880
(4Z)-4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 11302579
4-[(2,3-dimethyl-4-propoxyphenyl)methylidene]-1-pyridin-4-ylpyrazolidine-3,5-dione
CID 69446713
(4E)-1-phenyl-4-[(4-propoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methylidene]pyrazolidine-3,5-dione
CID 11337860
4-[(3-methyl-2,4-dipropoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 11209346
ethyl 2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 4661261
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 686465
ethyl 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4689371
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 69445935) is 4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is CCCOc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)c(OCCOC)c1C.
What is the InChIKey of 4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is OTTYOFSVHCBQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-4-12-29-20-11-10-17(21(16(20)2)30-14-13-28-3)15-19-22(26)24-25(23(19)27)18-8-6-5-7-9-18/h5-11,15H,4,12-14H2,1-3H3,(H,24,26).
What are the key properties of 4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 410.47 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyethoxy)-3-methyl-4-propoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 69445935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).